Molecule SMILES: CC1CC(C)(CO)C1C
Rotational constants A, B, C (GHz): 2.06802, 1.22347, 1.13897
Dipole moment mu (Debye): 1.5217
Isotropic polarizability alpha (Bohr^3): 88.09
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1320.061
Zero-point vibrational energy (Hartree): 0.227284
Internal energy at 0 K (Hartree): -389.485729
Internal energy at 298.15 K (Hartree): -389.474968
Enthalpy at 298.15 K (Hartree): -389.474024
Free energy at 298.15 K (Hartree): -389.5207
Heat capacity at 298.15 K (cal/mol K): 40.994
Atomization energy at 0 K (kcal/mol): -2285.7680484541
Atomization energy at 298.15 K (kcal/mol): -2301.2342627771
Atomization enthalpy at 298.15 K (kcal/mol): -2315.461146825
Atomization free energy at 298.15 K (kcal/mol): -2118.3448822