Molecule SMILES: CCC1CC1C(C)CO
Rotational constants A, B, C (GHz): 3.0262, 0.76614, 0.71346
Dipole moment mu (Debye): 1.2717
Isotropic polarizability alpha (Bohr^3): 89.89
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3394
Electronic spatial extent r2 (Bohr^2): 1751.4416
Zero-point vibrational energy (Hartree): 0.227156
Internal energy at 0 K (Hartree): -389.482155
Internal energy at 298.15 K (Hartree): -389.470954
Enthalpy at 298.15 K (Hartree): -389.47001
Free energy at 298.15 K (Hartree): -389.518867
Heat capacity at 298.15 K (cal/mol K): 40.897
Atomization energy at 0 K (kcal/mol): -2283.525331288
Atomization energy at 298.15 K (kcal/mol): -2298.7154416511
Atomization enthalpy at 298.15 K (kcal/mol): -2312.942325699
Atomization free energy at 298.15 K (kcal/mol): -2117.1946582031