Molecule SMILES: O=CC1OC11CC=CC1
Rotational constants A, B, C (GHz): 3.90093, 1.03722, 0.95443
Dipole moment mu (Debye): 2.8333
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1245.5024
Zero-point vibrational energy (Hartree): 0.134791
Internal energy at 0 K (Hartree): -421.826299
Internal energy at 298.15 K (Hartree): -421.818276
Enthalpy at 298.15 K (Hartree): -421.817331
Free energy at 298.15 K (Hartree): -421.859473
Heat capacity at 298.15 K (cal/mol K): 29.967
Atomization energy at 0 K (kcal/mol): -1736.6644154771
Atomization energy at 298.15 K (kcal/mol): -1746.7396999811
Atomization enthalpy at 298.15 K (kcal/mol): -1756.2219884801
Atomization free energy at 298.15 K (kcal/mol): -1621.341438966