Molecule SMILES: CC1CC(C)(O)CO1
Rotational constants A, B, C (GHz): 3.47754, 1.62414, 1.49977
Dipole moment mu (Debye): 1.8061
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 966.4654
Zero-point vibrational energy (Hartree): 0.175969
Internal energy at 0 K (Hartree): -386.155402
Internal energy at 298.15 K (Hartree): -386.146672
Enthalpy at 298.15 K (Hartree): -386.145728
Free energy at 298.15 K (Hartree): -386.188275
Heat capacity at 298.15 K (cal/mol K): 33.118
Atomization energy at 0 K (kcal/mol): -1846.342321024
Atomization energy at 298.15 K (kcal/mol): -1858.6389873881
Atomization enthalpy at 298.15 K (kcal/mol): -1869.90151892
Atomization free energy at 298.15 K (kcal/mol): -1713.215659165