Molecule SMILES: COC1CC(C)(C1)C=O
Rotational constants A, B, C (GHz): 2.84872, 1.02668, 0.89318
Dipole moment mu (Debye): 1.6094
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1400.2763
Zero-point vibrational energy (Hartree): 0.179591
Internal energy at 0 K (Hartree): -424.220887
Internal energy at 298.15 K (Hartree): -424.210849
Enthalpy at 298.15 K (Hartree): -424.209905
Free energy at 298.15 K (Hartree): -424.256391
Heat capacity at 298.15 K (cal/mol K): 36.188
Atomization energy at 0 K (kcal/mol): -1983.5866969411
Atomization energy at 298.15 K (kcal/mol): -1995.951761786
Atomization enthalpy at 298.15 K (kcal/mol): -2007.806661814
Atomization free energy at 298.15 K (kcal/mol): -1842.9838928561