Molecule SMILES: OC1CC2C3N2C1C3=O
Rotational constants A, B, C (GHz): 2.41403, 2.03484, 1.38548
Dipole moment mu (Debye): 4.1716
Isotropic polarizability alpha (Bohr^3): 67.86
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 929.9382
Zero-point vibrational energy (Hartree): 0.125521
Internal energy at 0 K (Hartree): -437.862177
Internal energy at 298.15 K (Hartree): -437.855042
Enthalpy at 298.15 K (Hartree): -437.854098
Free energy at 298.15 K (Hartree): -437.893828
Heat capacity at 298.15 K (cal/mol K): 27.873
Atomization energy at 0 K (kcal/mol): -1610.574012035
Atomization energy at 298.15 K (kcal/mol): -1620.317344278
Atomization enthalpy at 298.15 K (kcal/mol): -1629.207264281
Atomization free energy at 298.15 K (kcal/mol): -1500.6727132841