Molecule SMILES: CC1CC2(C)CCC2O1
Rotational constants A, B, C (GHz): 2.46432, 1.51488, 1.32617
Dipole moment mu (Debye): 1.4013
Isotropic polarizability alpha (Bohr^3): 84.27
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1130.002
Zero-point vibrational energy (Hartree): 0.206287
Internal energy at 0 K (Hartree): -388.29986
Internal energy at 298.15 K (Hartree): -388.290973
Enthalpy at 298.15 K (Hartree): -388.290029
Free energy at 298.15 K (Hartree): -388.333031
Heat capacity at 298.15 K (cal/mol K): 35.156
Atomization energy at 0 K (kcal/mol): -2169.4761980471
Atomization energy at 298.15 K (kcal/mol): -2184.3412587481
Atomization enthalpy at 298.15 K (kcal/mol): -2197.382150786
Atomization free energy at 298.15 K (kcal/mol): -2014.2944773651