Molecule SMILES: COC1C2(C)CC1(O)C2
Rotational constants A, B, C (GHz): 2.12911, 1.62821, 1.10609
Dipole moment mu (Debye): 1.1657
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 1186.3936
Zero-point vibrational energy (Hartree): 0.180784
Internal energy at 0 K (Hartree): -424.175353
Internal energy at 298.15 K (Hartree): -424.165885
Enthalpy at 298.15 K (Hartree): -424.164941
Free energy at 298.15 K (Hartree): -424.209151
Heat capacity at 298.15 K (cal/mol K): 35.962
Atomization energy at 0 K (kcal/mol): -1955.013702135
Atomization energy at 298.15 K (kcal/mol): -1967.7364471101
Atomization enthalpy at 298.15 K (kcal/mol): -1979.591347138
Atomization free energy at 298.15 K (kcal/mol): -1813.3403676961