Molecule SMILES: CN=COC(=O)CC=O
Rotational constants A, B, C (GHz): 5.92525, 0.60485, 0.57282
Dipole moment mu (Debye): 2.4314
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1888.0147
Zero-point vibrational energy (Hartree): 0.120175
Internal energy at 0 K (Hartree): -475.057781
Internal energy at 298.15 K (Hartree): -475.047869
Enthalpy at 298.15 K (Hartree): -475.046925
Free energy at 298.15 K (Hartree): -475.094629
Heat capacity at 298.15 K (cal/mol K): 32.755
Atomization energy at 0 K (kcal/mol): -1596.641429708
Atomization energy at 298.15 K (kcal/mol): -1604.641541949
Atomization enthalpy at 298.15 K (kcal/mol): -1613.531461952
Atomization free energy at 298.15 K (kcal/mol): -1489.745271558