Molecule SMILES: OCC1(CC(=N)O1)C=O
Rotational constants A, B, C (GHz): 3.12606, 1.16957, 1.00733
Dipole moment mu (Debye): 0.9698
Isotropic polarizability alpha (Bohr^3): 67.43
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.0609
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1178.9018
Zero-point vibrational energy (Hartree): 0.122485
Internal energy at 0 K (Hartree): -475.023038
Internal energy at 298.15 K (Hartree): -475.014392
Enthalpy at 298.15 K (Hartree): -475.013447
Free energy at 298.15 K (Hartree): -475.056774
Heat capacity at 298.15 K (cal/mol K): 31.451
Atomization energy at 0 K (kcal/mol): -1574.839884521
Atomization energy at 298.15 K (kcal/mol): -1583.6344231561
Atomization enthalpy at 298.15 K (kcal/mol): -1592.52371565
Atomization free energy at 298.15 K (kcal/mol): -1465.9909183631