Molecule SMILES: O=COC1CC=CC1
Rotational constants A, B, C (GHz): 5.4834, 1.176, 1.08357
Dipole moment mu (Debye): 4.0733
Isotropic polarizability alpha (Bohr^3): 67.5
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1085.8444
Zero-point vibrational energy (Hartree): 0.130548
Internal energy at 0 K (Hartree): -383.774945
Internal energy at 298.15 K (Hartree): -383.767444
Enthalpy at 298.15 K (Hartree): -383.7665
Free energy at 298.15 K (Hartree): -383.808174
Heat capacity at 298.15 K (cal/mol K): 26.727
Atomization energy at 0 K (kcal/mol): -1608.287369239
Atomization energy at 298.15 K (kcal/mol): -1617.801033188
Atomization enthalpy at 298.15 K (kcal/mol): -1626.6915807
Atomization free energy at 298.15 K (kcal/mol): -1502.126024128