Molecule SMILES: COC1CC(O)C1(C)C
Rotational constants A, B, C (GHz): 2.36857, 1.19549, 1.01182
Dipole moment mu (Debye): 1.4664
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1328.5564
Zero-point vibrational energy (Hartree): 0.202882
Internal energy at 0 K (Hartree): -425.411546
Internal energy at 298.15 K (Hartree): -425.400894
Enthalpy at 298.15 K (Hartree): -425.39995
Free energy at 298.15 K (Hartree): -425.446688
Heat capacity at 298.15 K (cal/mol K): 39.584
Atomization energy at 0 K (kcal/mol): -2102.884315458
Atomization energy at 298.15 K (kcal/mol): -2116.6411952651
Atomization enthalpy at 298.15 K (kcal/mol): -2129.682087303
Atomization free energy at 298.15 K (kcal/mol): -1948.6833913431