Molecule SMILES: [O-]C(=O)C12CC1[NH2+]C2
Rotational constants A, B, C (GHz): 3.91449, 1.79985, 1.4179
Dipole moment mu (Debye): 13.1766
Isotropic polarizability alpha (Bohr^3): 62.61
HOMO energy (Hartree): -0.1795
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.1614
Electronic spatial extent r2 (Bohr^2): 863.1813
Zero-point vibrational energy (Hartree): 0.119887
Internal energy at 0 K (Hartree): -399.730154
Internal energy at 298.15 K (Hartree): -399.723043
Enthalpy at 298.15 K (Hartree): -399.722099
Free energy at 298.15 K (Hartree): -399.761907
Heat capacity at 298.15 K (cal/mol K): 26.27
Atomization energy at 0 K (kcal/mol): -1431.5764422761
Atomization energy at 298.15 K (kcal/mol): -1440.445654482
Atomization enthalpy at 298.15 K (kcal/mol): -1448.743205989
Atomization free energy at 298.15 K (kcal/mol): -1330.866267848