Molecule SMILES: CC1=COC=C1C1CO1
Rotational constants A, B, C (GHz): 2.87965, 1.31244, 0.96068
Dipole moment mu (Debye): 2.1909
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1207.4068
Zero-point vibrational energy (Hartree): 0.135906
Internal energy at 0 K (Hartree): -421.832221
Internal energy at 298.15 K (Hartree): -421.82402
Enthalpy at 298.15 K (Hartree): -421.823076
Free energy at 298.15 K (Hartree): -421.865659
Heat capacity at 298.15 K (cal/mol K): 30.072
Atomization energy at 0 K (kcal/mol): -1740.3805237751
Atomization energy at 298.15 K (kcal/mol): -1750.3441116771
Atomization enthalpy at 298.15 K (kcal/mol): -1759.827027685
Atomization free energy at 298.15 K (kcal/mol): -1625.22320964