Molecule SMILES: OC1CC1N=COC=O
Rotational constants A, B, C (GHz): 3.78474, 0.77168, 0.67892
Dipole moment mu (Debye): 3.5194
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1587.0947
Zero-point vibrational energy (Hartree): 0.121703
Internal energy at 0 K (Hartree): -475.016009
Internal energy at 298.15 K (Hartree): -475.00695
Enthalpy at 298.15 K (Hartree): -475.006005
Free energy at 298.15 K (Hartree): -475.050904
Heat capacity at 298.15 K (cal/mol K): 31.925
Atomization energy at 0 K (kcal/mol): -1570.42912376
Atomization energy at 298.15 K (kcal/mol): -1578.9645011781
Atomization enthalpy at 298.15 K (kcal/mol): -1587.8537936721
Atomization free energy at 298.15 K (kcal/mol): -1462.307440533