Molecule SMILES: CN=C(C)OC1CC1O
Rotational constants A, B, C (GHz): 2.96225, 0.94219, 0.89532
Dipole moment mu (Debye): 2.295
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1441.9895
Zero-point vibrational energy (Hartree): 0.16733
Internal energy at 0 K (Hartree): -440.263263
Internal energy at 298.15 K (Hartree): -440.252649
Enthalpy at 298.15 K (Hartree): -440.251705
Free energy at 298.15 K (Hartree): -440.300689
Heat capacity at 298.15 K (cal/mol K): 37.041
Atomization energy at 0 K (kcal/mol): -1861.573846981
Atomization energy at 298.15 K (kcal/mol): -1872.688286389
Atomization enthalpy at 298.15 K (kcal/mol): -1883.950190412
Atomization free energy at 298.15 K (kcal/mol): -1728.554489161