Molecule SMILES: COC1CC1C(C)(C)O
Rotational constants A, B, C (GHz): 2.35934, 1.26654, 1.0556
Dipole moment mu (Debye): 1.868
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1287.4733
Zero-point vibrational energy (Hartree): 0.202615
Internal energy at 0 K (Hartree): -425.401954
Internal energy at 298.15 K (Hartree): -425.391351
Enthalpy at 298.15 K (Hartree): -425.390407
Free energy at 298.15 K (Hartree): -425.436771
Heat capacity at 298.15 K (cal/mol K): 40.191
Atomization energy at 0 K (kcal/mol): -2096.8652491301
Atomization energy at 298.15 K (kcal/mol): -2110.6528768781
Atomization enthalpy at 298.15 K (kcal/mol): -2123.693768916
Atomization free energy at 298.15 K (kcal/mol): -1942.4603845901