Molecule SMILES: OC1C2C3C1NC23C=O
Rotational constants A, B, C (GHz): 4.88536, 1.13501, 1.04746
Dipole moment mu (Debye): 3.3263
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1118.8583
Zero-point vibrational energy (Hartree): 0.124055
Internal energy at 0 K (Hartree): -437.809361
Internal energy at 298.15 K (Hartree): -437.801817
Enthalpy at 298.15 K (Hartree): -437.800873
Free energy at 298.15 K (Hartree): -437.841376
Heat capacity at 298.15 K (cal/mol K): 29.057
Atomization energy at 0 K (kcal/mol): -1577.4314966911
Atomization energy at 298.15 K (kcal/mol): -1586.918177753
Atomization enthalpy at 298.15 K (kcal/mol): -1595.808097756
Atomization free energy at 298.15 K (kcal/mol): -1467.758611216