Molecule SMILES: COC1C(C)C(O)C1O
Rotational constants A, B, C (GHz): 1.99472, 1.63222, 1.1911
Dipole moment mu (Debye): 1.7251
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1155.8518
Zero-point vibrational energy (Hartree): 0.181468
Internal energy at 0 K (Hartree): -461.338598
Internal energy at 298.15 K (Hartree): -461.328929
Enthalpy at 298.15 K (Hartree): -461.327984
Free energy at 298.15 K (Hartree): -461.372503
Heat capacity at 298.15 K (cal/mol K): 36.505
Atomization energy at 0 K (kcal/mol): -1920.7755560771
Atomization energy at 298.15 K (kcal/mol): -1933.3715442341
Atomization enthalpy at 298.15 K (kcal/mol): -1945.2258167531
Atomization free energy at 298.15 K (kcal/mol): -1778.913341429