Molecule SMILES: OCCC1NC1CC=O
Rotational constants A, B, C (GHz): 4.35637, 0.59724, 0.56311
Dipole moment mu (Debye): 4.0197
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1938.5432
Zero-point vibrational energy (Hartree): 0.168917
Internal energy at 0 K (Hartree): -440.258466
Internal energy at 298.15 K (Hartree): -440.248158
Enthalpy at 298.15 K (Hartree): -440.247213
Free energy at 298.15 K (Hartree): -440.295743
Heat capacity at 298.15 K (cal/mol K): 35.542
Atomization energy at 0 K (kcal/mol): -1858.563686308
Atomization energy at 298.15 K (kcal/mol): -1869.87014347
Atomization enthalpy at 298.15 K (kcal/mol): -1881.131419984
Atomization free energy at 298.15 K (kcal/mol): -1725.4508296471