Molecule SMILES: OC(CNCC=O)C=O
Rotational constants A, B, C (GHz): 3.70683, 0.63088, 0.58977
Dipole moment mu (Debye): 2.8422
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1829.3555
Zero-point vibrational energy (Hartree): 0.143512
Internal energy at 0 K (Hartree): -476.211116
Internal energy at 298.15 K (Hartree): -476.200603
Enthalpy at 298.15 K (Hartree): -476.199659
Free energy at 298.15 K (Hartree): -476.248822
Heat capacity at 298.15 K (cal/mol K): 35.261
Atomization energy at 0 K (kcal/mol): -1692.5179023091
Atomization energy at 298.15 K (kcal/mol): -1701.917987129
Atomization enthalpy at 298.15 K (kcal/mol): -1711.993899142
Atomization free energy at 298.15 K (kcal/mol): -1572.7891851091