Molecule SMILES: OC1CC1C1=COC=C1
Rotational constants A, B, C (GHz): 3.67759, 1.14732, 1.01341
Dipole moment mu (Debye): 1.69
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1182.8725
Zero-point vibrational energy (Hartree): 0.136301
Internal energy at 0 K (Hartree): -421.828761
Internal energy at 298.15 K (Hartree): -421.820673
Enthalpy at 298.15 K (Hartree): -421.819728
Free energy at 298.15 K (Hartree): -421.864017
Heat capacity at 298.15 K (cal/mol K): 30.154
Atomization energy at 0 K (kcal/mol): -1738.2093426351
Atomization energy at 298.15 K (kcal/mol): -1748.2438390541
Atomization enthalpy at 298.15 K (kcal/mol): -1757.726127553
Atomization free energy at 298.15 K (kcal/mol): -1624.1928398621