Molecule SMILES: CC1(C)CC1CC1CO1
Rotational constants A, B, C (GHz): 3.80864, 0.766, 0.72707
Dipole moment mu (Debye): 1.7083
Isotropic polarizability alpha (Bohr^3): 87.35
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.3415
Electronic spatial extent r2 (Bohr^2): 1679.0265
Zero-point vibrational energy (Hartree): 0.20394
Internal energy at 0 K (Hartree): -388.263206
Internal energy at 298.15 K (Hartree): -388.253153
Enthalpy at 298.15 K (Hartree): -388.252209
Free energy at 298.15 K (Hartree): -388.298638
Heat capacity at 298.15 K (cal/mol K): 37.49
Atomization energy at 0 K (kcal/mol): -2146.4754831611
Atomization energy at 298.15 K (kcal/mol): -2160.6088683681
Atomization enthalpy at 298.15 K (kcal/mol): -2173.649760406
Atomization free energy at 298.15 K (kcal/mol): -1992.7125603281