Molecule SMILES: COC12CC1C(C)C2C
Rotational constants A, B, C (GHz): 2.83199, 1.25275, 1.04276
Dipole moment mu (Debye): 0.8744
Isotropic polarizability alpha (Bohr^3): 85.63
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1278.7228
Zero-point vibrational energy (Hartree): 0.203992
Internal energy at 0 K (Hartree): -388.256499
Internal energy at 298.15 K (Hartree): -388.246514
Enthalpy at 298.15 K (Hartree): -388.24557
Free energy at 298.15 K (Hartree): -388.290963
Heat capacity at 298.15 K (cal/mol K): 37.613
Atomization energy at 0 K (kcal/mol): -2142.2667802981
Atomization energy at 298.15 K (kcal/mol): -2156.442836117
Atomization enthalpy at 298.15 K (kcal/mol): -2169.483728155
Atomization free energy at 298.15 K (kcal/mol): -1987.896428753