Molecule SMILES: COC1CC1(C)C=O
Rotational constants A, B, C (GHz): 3.15394, 1.44229, 1.32726
Dipole moment mu (Debye): 2.5769
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1025.9922
Zero-point vibrational energy (Hartree): 0.150897
Internal energy at 0 K (Hartree): -384.931612
Internal energy at 298.15 K (Hartree): -384.922579
Enthalpy at 298.15 K (Hartree): -384.921635
Free energy at 298.15 K (Hartree): -384.965118
Heat capacity at 298.15 K (cal/mol K): 32.111
Atomization energy at 0 K (kcal/mol): -1706.254701828
Atomization energy at 298.15 K (kcal/mol): -1716.584127477
Atomization enthalpy at 298.15 K (kcal/mol): -1726.660666999
Atomization free energy at 298.15 K (kcal/mol): -1586.896214938