Molecule SMILES: COC(=O)CNCC=O
Rotational constants A, B, C (GHz): 4.73113, 0.62936, 0.59391
Dipole moment mu (Debye): 4.063
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1840.4347
Zero-point vibrational energy (Hartree): 0.144622
Internal energy at 0 K (Hartree): -476.245277
Internal energy at 298.15 K (Hartree): -476.234817
Enthalpy at 298.15 K (Hartree): -476.233873
Free energy at 298.15 K (Hartree): -476.282951
Heat capacity at 298.15 K (cal/mol K): 34.501
Atomization energy at 0 K (kcal/mol): -1713.954237258
Atomization energy at 298.15 K (kcal/mol): -1723.387580055
Atomization enthalpy at 298.15 K (kcal/mol): -1733.463492068
Atomization free energy at 298.15 K (kcal/mol): -1594.2054397701