Molecule SMILES: COCC1CC(O)C=C1
Rotational constants A, B, C (GHz): 4.56601, 0.75166, 0.70175
Dipole moment mu (Debye): 1.9816
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1658.4196
Zero-point vibrational energy (Hartree): 0.182
Internal energy at 0 K (Hartree): -424.22214
Internal energy at 298.15 K (Hartree): -424.212545
Enthalpy at 298.15 K (Hartree): -424.211601
Free energy at 298.15 K (Hartree): -424.257428
Heat capacity at 298.15 K (cal/mol K): 34.975
Atomization energy at 0 K (kcal/mol): -1984.3729657181
Atomization energy at 298.15 K (kcal/mol): -1997.0160170501
Atomization enthalpy at 298.15 K (kcal/mol): -2008.870917078
Atomization free energy at 298.15 K (kcal/mol): -1843.6346196891