Molecule SMILES: COC1CC=CC1
Rotational constants A, B, C (GHz): 5.59371, 1.97777, 1.66022
Dipole moment mu (Debye): 1.0679
Isotropic polarizability alpha (Bohr^3): 65.6
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 794.7383
Zero-point vibrational energy (Hartree): 0.148784
Internal energy at 0 K (Hartree): -309.719592
Internal energy at 298.15 K (Hartree): -309.712523
Enthalpy at 298.15 K (Hartree): -309.711579
Free energy at 298.15 K (Hartree): -309.750941
Heat capacity at 298.15 K (cal/mol K): 25.876
Atomization energy at 0 K (kcal/mol): -1613.734147359
Atomization energy at 298.15 K (kcal/mol): -1624.40744794
Atomization enthalpy at 298.15 K (kcal/mol): -1633.891618966
Atomization free energy at 298.15 K (kcal/mol): -1502.405265633