Molecule SMILES: COC12CC1(O)C(C)C2
Rotational constants A, B, C (GHz): 2.69332, 1.25403, 1.07209
Dipole moment mu (Debye): 1.4364
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1246.3817
Zero-point vibrational energy (Hartree): 0.180298
Internal energy at 0 K (Hartree): -424.185166
Internal energy at 298.15 K (Hartree): -424.17547
Enthalpy at 298.15 K (Hartree): -424.174526
Free energy at 298.15 K (Hartree): -424.219435
Heat capacity at 298.15 K (cal/mol K): 36.446
Atomization energy at 0 K (kcal/mol): -1961.171447952
Atomization energy at 298.15 K (kcal/mol): -1973.7511208751
Atomization enthalpy at 298.15 K (kcal/mol): -1985.606020903
Atomization free energy at 298.15 K (kcal/mol): -1819.793670252