Molecule SMILES: CC1CC(C1)C1(C)CO1
Rotational constants A, B, C (GHz): 3.49753, 1.00757, 0.89975
Dipole moment mu (Debye): 1.6318
Isotropic polarizability alpha (Bohr^3): 85.52
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3454
Electronic spatial extent r2 (Bohr^2): 1414.9771
Zero-point vibrational energy (Hartree): 0.204652
Internal energy at 0 K (Hartree): -388.271028
Internal energy at 298.15 K (Hartree): -388.261447
Enthalpy at 298.15 K (Hartree): -388.260503
Free energy at 298.15 K (Hartree): -388.305385
Heat capacity at 298.15 K (cal/mol K): 36.574
Atomization energy at 0 K (kcal/mol): -2151.3838585591
Atomization energy at 298.15 K (kcal/mol): -2165.8134280141
Atomization enthalpy at 298.15 K (kcal/mol): -2178.854320052
Atomization free energy at 298.15 K (kcal/mol): -1996.9463635511