Molecule SMILES: COC1CC1C=O
Rotational constants A, B, C (GHz): 3.93714, 2.04339, 1.49925
Dipole moment mu (Debye): 2.9278
Isotropic polarizability alpha (Bohr^3): 59.33
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 816.2708
Zero-point vibrational energy (Hartree): 0.123194
Internal energy at 0 K (Hartree): -345.636611
Internal energy at 298.15 K (Hartree): -345.629092
Enthalpy at 298.15 K (Hartree): -345.628148
Free energy at 298.15 K (Hartree): -345.668551
Heat capacity at 298.15 K (cal/mol K): 26.219
Atomization energy at 0 K (kcal/mol): -1425.3295901811
Atomization energy at 298.15 K (kcal/mol): -1433.942778715
Atomization enthalpy at 298.15 K (kcal/mol): -1442.240957731
Atomization free energy at 298.15 K (kcal/mol): -1327.486504374