Molecule SMILES: CC1CC2C1C=CC2O
Rotational constants A, B, C (GHz): 3.21377, 1.28675, 1.04475
Dipole moment mu (Debye): 1.7029
Isotropic polarizability alpha (Bohr^3): 83.36
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1208.6129
Zero-point vibrational energy (Hartree): 0.183566
Internal energy at 0 K (Hartree): -387.090889
Internal energy at 298.15 K (Hartree): -387.082405
Enthalpy at 298.15 K (Hartree): -387.081461
Free energy at 298.15 K (Hartree): -387.124142
Heat capacity at 298.15 K (cal/mol K): 33.294
Atomization energy at 0 K (kcal/mol): -2038.6876347221
Atomization energy at 298.15 K (kcal/mol): -2052.0284760621
Atomization enthalpy at 298.15 K (kcal/mol): -2063.88337609
Atomization free energy at 298.15 K (kcal/mol): -1896.9283315501