Molecule SMILES: CC1=CC2CCC2(O)C1
Rotational constants A, B, C (GHz): 2.74662, 1.37231, 1.14295
Dipole moment mu (Debye): 1.0633
Isotropic polarizability alpha (Bohr^3): 84.46
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1180.7342
Zero-point vibrational energy (Hartree): 0.182485
Internal energy at 0 K (Hartree): -387.101384
Internal energy at 298.15 K (Hartree): -387.092681
Enthalpy at 298.15 K (Hartree): -387.091737
Free energy at 298.15 K (Hartree): -387.134859
Heat capacity at 298.15 K (cal/mol K): 34.162
Atomization energy at 0 K (kcal/mol): -2045.2733416771
Atomization energy at 298.15 K (kcal/mol): -2058.4767585461
Atomization enthalpy at 298.15 K (kcal/mol): -2070.331658574
Atomization free energy at 298.15 K (kcal/mol): -1903.6533455031