Molecule SMILES: COC1CC1(C)CC=O
Rotational constants A, B, C (GHz): 3.67114, 0.81191, 0.78193
Dipole moment mu (Debye): 2.4098
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1537.6827
Zero-point vibrational energy (Hartree): 0.178803
Internal energy at 0 K (Hartree): -424.211855
Internal energy at 298.15 K (Hartree): -424.201414
Enthalpy at 298.15 K (Hartree): -424.20047
Free energy at 298.15 K (Hartree): -424.247935
Heat capacity at 298.15 K (cal/mol K): 37.085
Atomization energy at 0 K (kcal/mol): -1977.9190356531
Atomization energy at 298.15 K (kcal/mol): -1990.0312143711
Atomization enthalpy at 298.15 K (kcal/mol): -2001.886114399
Atomization free energy at 298.15 K (kcal/mol): -1837.6776767521