Molecule SMILES: CCN=COC=O
Rotational constants A, B, C (GHz): 11.72045, 1.1009, 1.02328
Dipole moment mu (Debye): 4.2459
Isotropic polarizability alpha (Bohr^3): 58.16
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1092.5114
Zero-point vibrational energy (Hartree): 0.111501
Internal energy at 0 K (Hartree): -361.734339
Internal energy at 298.15 K (Hartree): -361.726517
Enthalpy at 298.15 K (Hartree): -361.725573
Free energy at 298.15 K (Hartree): -361.766972
Heat capacity at 298.15 K (cal/mol K): 26.043
Atomization energy at 0 K (kcal/mol): -1338.050618389
Atomization energy at 298.15 K (kcal/mol): -1345.584491443
Atomization enthalpy at 298.15 K (kcal/mol): -1353.289674454
Atomization free energy at 298.15 K (kcal/mol): -1247.019770286