Molecule SMILES: [O-]C(=O)C12CC1C(=[NH2+])N2
Rotational constants A, B, C (GHz): 2.74665, 1.56315, 1.22886
Dipole moment mu (Debye): 9.1712
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.1623
Electronic spatial extent r2 (Bohr^2): 1006.6617
Zero-point vibrational energy (Hartree): 0.111664
Internal energy at 0 K (Hartree): -453.909132
Internal energy at 298.15 K (Hartree): -453.90088
Enthalpy at 298.15 K (Hartree): -453.899936
Free energy at 298.15 K (Hartree): -453.942195
Heat capacity at 298.15 K (cal/mol K): 30.731
Atomization energy at 0 K (kcal/mol): -1491.4345257861
Atomization energy at 298.15 K (kcal/mol): -1499.5877502231
Atomization enthalpy at 298.15 K (kcal/mol): -1507.884674221
Atomization free energy at 298.15 K (kcal/mol): -1388.7966437101