Molecule SMILES: CC1(OCC(=N)O1)C=O
Rotational constants A, B, C (GHz): 3.142, 1.19849, 1.16337
Dipole moment mu (Debye): 0.8937
Isotropic polarizability alpha (Bohr^3): 67.45
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1117.4565
Zero-point vibrational energy (Hartree): 0.121965
Internal energy at 0 K (Hartree): -475.045916
Internal energy at 298.15 K (Hartree): -475.037186
Enthalpy at 298.15 K (Hartree): -475.036241
Free energy at 298.15 K (Hartree): -475.08003
Heat capacity at 298.15 K (cal/mol K): 31.141
Atomization energy at 0 K (kcal/mol): -1589.196035423
Atomization energy at 298.15 K (kcal/mol): -1597.937863302
Atomization enthalpy at 298.15 K (kcal/mol): -1606.827155796
Atomization free energy at 298.15 K (kcal/mol): -1480.584267667