Molecule SMILES: CC1(C)CC(C)(CO)O1
Rotational constants A, B, C (GHz): 2.60721, 1.22684, 1.04276
Dipole moment mu (Debye): 2.5525
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1290.3158
Zero-point vibrational energy (Hartree): 0.202957
Internal energy at 0 K (Hartree): -425.430448
Internal energy at 298.15 K (Hartree): -425.420121
Enthalpy at 298.15 K (Hartree): -425.419177
Free energy at 298.15 K (Hartree): -425.46507
Heat capacity at 298.15 K (cal/mol K): 39.489
Atomization energy at 0 K (kcal/mol): -2114.7454905761
Atomization energy at 298.15 K (kcal/mol): -2128.7063108081
Atomization enthalpy at 298.15 K (kcal/mol): -2141.747202846
Atomization free energy at 298.15 K (kcal/mol): -1960.2182617811