Molecule SMILES: CC1CC1C(C)(C)CO
Rotational constants A, B, C (GHz): 2.40888, 1.10532, 0.96113
Dipole moment mu (Debye): 1.4027
Isotropic polarizability alpha (Bohr^3): 88.94
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3323
Electronic spatial extent r2 (Bohr^2): 1403.8986
Zero-point vibrational energy (Hartree): 0.226731
Internal energy at 0 K (Hartree): -389.476293
Internal energy at 298.15 K (Hartree): -389.465161
Enthalpy at 298.15 K (Hartree): -389.464217
Free energy at 298.15 K (Hartree): -389.512406
Heat capacity at 298.15 K (cal/mol K): 41.838
Atomization energy at 0 K (kcal/mol): -2279.8468735301
Atomization energy at 298.15 K (kcal/mol): -2295.0802820141
Atomization enthalpy at 298.15 K (kcal/mol): -2309.307166062
Atomization free energy at 298.15 K (kcal/mol): -2113.1403225541