Molecule SMILES: COC1CC1O
Rotational constants A, B, C (GHz): 5.89878, 3.01749, 2.33352
Dipole moment mu (Debye): 1.6821
Isotropic polarizability alpha (Bohr^3): 49.79
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 577.6746
Zero-point vibrational energy (Hartree): 0.118463
Internal energy at 0 K (Hartree): -307.529289
Internal energy at 298.15 K (Hartree): -307.52268
Enthalpy at 298.15 K (Hartree): -307.521736
Free energy at 298.15 K (Hartree): -307.559352
Heat capacity at 298.15 K (cal/mol K): 23.699
Atomization energy at 0 K (kcal/mol): -1261.832120231
Atomization energy at 298.15 K (kcal/mol): -1270.127161702
Atomization enthalpy at 298.15 K (kcal/mol): -1277.832972222
Atomization free energy at 298.15 K (kcal/mol): -1171.938318436