Molecule SMILES: [O-]C(=O)C1[NH2+]C2CC12
Rotational constants A, B, C (GHz): 4.11068, 1.68595, 1.5526
Dipole moment mu (Debye): 5.2278
Isotropic polarizability alpha (Bohr^3): 60.03
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 844.5985
Zero-point vibrational energy (Hartree): 0.120352
Internal energy at 0 K (Hartree): -399.784145
Internal energy at 298.15 K (Hartree): -399.777467
Enthalpy at 298.15 K (Hartree): -399.776523
Free energy at 298.15 K (Hartree): -399.815286
Heat capacity at 298.15 K (cal/mol K): 25.48
Atomization energy at 0 K (kcal/mol): -1465.4562806951
Atomization energy at 298.15 K (kcal/mol): -1474.597204298
Atomization enthalpy at 298.15 K (kcal/mol): -1482.894755805
Atomization free energy at 298.15 K (kcal/mol): -1364.362070759