Molecule SMILES: CCC1CC1C1(C)CO1
Rotational constants A, B, C (GHz): 2.90541, 0.95676, 0.9162
Dipole moment mu (Debye): 1.8707
Isotropic polarizability alpha (Bohr^3): 85.63
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3329
Electronic spatial extent r2 (Bohr^2): 1451.2022
Zero-point vibrational energy (Hartree): 0.203897
Internal energy at 0 K (Hartree): -388.26267
Internal energy at 298.15 K (Hartree): -388.252628
Enthalpy at 298.15 K (Hartree): -388.251683
Free energy at 298.15 K (Hartree): -388.298217
Heat capacity at 298.15 K (cal/mol K): 37.623
Atomization energy at 0 K (kcal/mol): -2146.1391383371
Atomization energy at 298.15 K (kcal/mol): -2160.2794261431
Atomization enthalpy at 298.15 K (kcal/mol): -2173.319690672
Atomization free energy at 298.15 K (kcal/mol): -1992.4483790391