Molecule SMILES: O=CNCC1OCC1=O
Rotational constants A, B, C (GHz): 3.8514, 0.84664, 0.72706
Dipole moment mu (Debye): 3.9805
Isotropic polarizability alpha (Bohr^3): 68.19
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1479.2169
Zero-point vibrational energy (Hartree): 0.122886
Internal energy at 0 K (Hartree): -475.036179
Internal energy at 298.15 K (Hartree): -475.027283
Enthalpy at 298.15 K (Hartree): -475.026339
Free energy at 298.15 K (Hartree): -475.071853
Heat capacity at 298.15 K (cal/mol K): 30.556
Atomization energy at 0 K (kcal/mol): -1583.0859802901
Atomization energy at 298.15 K (kcal/mol): -1591.723641675
Atomization enthalpy at 298.15 K (kcal/mol): -1600.613561678
Atomization free energy at 298.15 K (kcal/mol): -1475.453126574