Molecule SMILES: COC1CC(C)(O)C1C
Rotational constants A, B, C (GHz): 2.46723, 1.26227, 1.09179
Dipole moment mu (Debye): 2.3121
Isotropic polarizability alpha (Bohr^3): 82.62
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1276.4299
Zero-point vibrational energy (Hartree): 0.203269
Internal energy at 0 K (Hartree): -425.415884
Internal energy at 298.15 K (Hartree): -425.405521
Enthalpy at 298.15 K (Hartree): -425.404577
Free energy at 298.15 K (Hartree): -425.450512
Heat capacity at 298.15 K (cal/mol K): 39.082
Atomization energy at 0 K (kcal/mol): -2105.6064495001
Atomization energy at 298.15 K (kcal/mol): -2119.5446794081
Atomization enthalpy at 298.15 K (kcal/mol): -2132.585571446
Atomization free energy at 298.15 K (kcal/mol): -1951.0829857591