Molecule SMILES: COC1(CC1)C#CC=O
Rotational constants A, B, C (GHz): 3.00806, 0.83432, 0.70601
Dipole moment mu (Debye): 3.4196
Isotropic polarizability alpha (Bohr^3): 83.85
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1582.7537
Zero-point vibrational energy (Hartree): 0.13267
Internal energy at 0 K (Hartree): -421.775844
Internal energy at 298.15 K (Hartree): -421.766129
Enthalpy at 298.15 K (Hartree): -421.765185
Free energy at 298.15 K (Hartree): -421.811448
Heat capacity at 298.15 K (cal/mol K): 33.65
Atomization energy at 0 K (kcal/mol): -1705.0034488821
Atomization energy at 298.15 K (kcal/mol): -1714.0169881581
Atomization enthalpy at 298.15 K (kcal/mol): -1723.499904166
Atomization free energy at 298.15 K (kcal/mol): -1591.205319241