Molecule SMILES: [O-]C(=O)CC12CC1[NH2+]C2
Rotational constants A, B, C (GHz): 4.12802, 1.05223, 0.95121
Dipole moment mu (Debye): 5.4307
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1245.2724
Zero-point vibrational energy (Hartree): 0.148852
Internal energy at 0 K (Hartree): -439.109753
Internal energy at 298.15 K (Hartree): -439.101523
Enthalpy at 298.15 K (Hartree): -439.100578
Free energy at 298.15 K (Hartree): -439.142883
Heat capacity at 298.15 K (cal/mol K): 31.284
Atomization energy at 0 K (kcal/mol): -1765.5875603051
Atomization energy at 298.15 K (kcal/mol): -1776.420875681
Atomization enthalpy at 298.15 K (kcal/mol): -1786.496160185
Atomization free energy at 298.15 K (kcal/mol): -1643.243385593