Molecule SMILES: COC1C(C)C1O
Rotational constants A, B, C (GHz): 3.85148, 2.13542, 1.78839
Dipole moment mu (Debye): 1.8025
Isotropic polarizability alpha (Bohr^3): 60.74
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 791.5675
Zero-point vibrational energy (Hartree): 0.146597
Internal energy at 0 K (Hartree): -346.819711
Internal energy at 298.15 K (Hartree): -346.811482
Enthalpy at 298.15 K (Hartree): -346.810538
Free energy at 298.15 K (Hartree): -346.85215
Heat capacity at 298.15 K (cal/mol K): 29.127
Atomization energy at 0 K (kcal/mol): -1539.883868167
Atomization energy at 298.15 K (kcal/mol): -1549.828630799
Atomization enthalpy at 298.15 K (kcal/mol): -1559.312801825
Atomization free energy at 298.15 K (kcal/mol): -1428.982947579