Molecule SMILES: CC1=CC2CC2C1CO
Rotational constants A, B, C (GHz): 2.54283, 1.45507, 1.03101
Dipole moment mu (Debye): 1.3677
Isotropic polarizability alpha (Bohr^3): 84.33
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1206.2259
Zero-point vibrational energy (Hartree): 0.182951
Internal energy at 0 K (Hartree): -387.087419
Internal energy at 298.15 K (Hartree): -387.078509
Enthalpy at 298.15 K (Hartree): -387.077564
Free energy at 298.15 K (Hartree): -387.1207
Heat capacity at 298.15 K (cal/mol K): 34.434
Atomization energy at 0 K (kcal/mol): -2036.5101784921
Atomization energy at 298.15 K (kcal/mol): -2049.5837009981
Atomization enthalpy at 298.15 K (kcal/mol): -2061.437973517
Atomization free energy at 298.15 K (kcal/mol): -1894.7684455721