Molecule SMILES: COC1CC(C)CC1=O
Rotational constants A, B, C (GHz): 3.07584, 1.10081, 0.85745
Dipole moment mu (Debye): 2.4541
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1398.5761
Zero-point vibrational energy (Hartree): 0.181225
Internal energy at 0 K (Hartree): -424.253483
Internal energy at 298.15 K (Hartree): -424.243912
Enthalpy at 298.15 K (Hartree): -424.242968
Free energy at 298.15 K (Hartree): -424.288183
Heat capacity at 298.15 K (cal/mol K): 35.236
Atomization energy at 0 K (kcal/mol): -2004.0409803051
Atomization energy at 298.15 K (kcal/mol): -2016.6990918531
Atomization enthalpy at 298.15 K (kcal/mol): -2028.553991881
Atomization free energy at 298.15 K (kcal/mol): -1862.9336589841