Molecule SMILES: COC1CC1C(C)CO
Rotational constants A, B, C (GHz): 2.57979, 0.93587, 0.80552
Dipole moment mu (Debye): 1.4879
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1539.2735
Zero-point vibrational energy (Hartree): 0.203239
Internal energy at 0 K (Hartree): -425.394831
Internal energy at 298.15 K (Hartree): -425.383951
Enthalpy at 298.15 K (Hartree): -425.383007
Free energy at 298.15 K (Hartree): -425.431114
Heat capacity at 298.15 K (cal/mol K): 39.229
Atomization energy at 0 K (kcal/mol): -2092.3955025231
Atomization energy at 298.15 K (kcal/mol): -2106.0093102781
Atomization enthalpy at 298.15 K (kcal/mol): -2119.050202316
Atomization free energy at 298.15 K (kcal/mol): -1938.9105661771