Molecule SMILES: CC1C2OC3C=CC1C23
Rotational constants A, B, C (GHz): 2.55826, 2.01783, 1.67088
Dipole moment mu (Debye): 1.7238
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 912.1708
Zero-point vibrational energy (Hartree): 0.16152
Internal energy at 0 K (Hartree): -385.867139
Internal energy at 298.15 K (Hartree): -385.860178
Enthalpy at 298.15 K (Hartree): -385.859234
Free energy at 298.15 K (Hartree): -385.898169
Heat capacity at 298.15 K (cal/mol K): 28.684
Atomization energy at 0 K (kcal/mol): -1898.6251158861
Atomization energy at 298.15 K (kcal/mol): -1911.144547945
Atomization enthalpy at 298.15 K (kcal/mol): -1921.813455963
Atomization free energy at 298.15 K (kcal/mol): -1768.841821979