Molecule SMILES: COC1CC=CCC1O
Rotational constants A, B, C (GHz): 2.68685, 1.2789, 1.04832
Dipole moment mu (Debye): 2.497
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1236.9582
Zero-point vibrational energy (Hartree): 0.182757
Internal energy at 0 K (Hartree): -424.227121
Internal energy at 298.15 K (Hartree): -424.217968
Enthalpy at 298.15 K (Hartree): -424.217024
Free energy at 298.15 K (Hartree): -424.260948
Heat capacity at 298.15 K (cal/mol K): 34.652
Atomization energy at 0 K (kcal/mol): -1987.4985880471
Atomization energy at 298.15 K (kcal/mol): -2000.418998357
Atomization enthalpy at 298.15 K (kcal/mol): -2012.273898385
Atomization free energy at 298.15 K (kcal/mol): -1845.8434513691