Molecule SMILES: COC12CC(C)C1C2C
Rotational constants A, B, C (GHz): 2.68881, 1.2238, 1.02784
Dipole moment mu (Debye): 0.9366
Isotropic polarizability alpha (Bohr^3): 86.39
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1306.9958
Zero-point vibrational energy (Hartree): 0.204236
Internal energy at 0 K (Hartree): -388.253801
Internal energy at 298.15 K (Hartree): -388.243832
Enthalpy at 298.15 K (Hartree): -388.242888
Free energy at 298.15 K (Hartree): -388.288294
Heat capacity at 298.15 K (cal/mol K): 37.512
Atomization energy at 0 K (kcal/mol): -2140.5737610161
Atomization energy at 298.15 K (kcal/mol): -2154.7598569791
Atomization enthalpy at 298.15 K (kcal/mol): -2167.800749017
Atomization free energy at 298.15 K (kcal/mol): -1986.221607232