Molecule SMILES: CN=COCC1CC1
Rotational constants A, B, C (GHz): 10.08154, 0.71343, 0.69082
Dipole moment mu (Debye): 2.8367
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1663.9541
Zero-point vibrational energy (Hartree): 0.163948
Internal energy at 0 K (Hartree): -365.041557
Internal energy at 298.15 K (Hartree): -365.032384
Enthalpy at 298.15 K (Hartree): -365.03144
Free energy at 298.15 K (Hartree): -365.076915
Heat capacity at 298.15 K (cal/mol K): 31.739
Atomization energy at 0 K (kcal/mol): -1762.975240338
Atomization energy at 298.15 K (kcal/mol): -1774.105367471
Atomization enthalpy at 298.15 K (kcal/mol): -1784.774902998
Atomization free energy at 298.15 K (kcal/mol): -1638.041335983