Molecule SMILES: OC1C2C3C(C=O)C1N23
Rotational constants A, B, C (GHz): 2.90801, 1.65898, 1.30446
Dipole moment mu (Debye): 1.6279
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 963.9302
Zero-point vibrational energy (Hartree): 0.124187
Internal energy at 0 K (Hartree): -437.823173
Internal energy at 298.15 K (Hartree): -437.815653
Enthalpy at 298.15 K (Hartree): -437.814709
Free energy at 298.15 K (Hartree): -437.855652
Heat capacity at 298.15 K (cal/mol K): 28.376
Atomization energy at 0 K (kcal/mol): -1586.0986509991
Atomization energy at 298.15 K (kcal/mol): -1595.600392277
Atomization enthalpy at 298.15 K (kcal/mol): -1604.49031228
Atomization free energy at 298.15 K (kcal/mol): -1476.7169297