Molecule SMILES: CCC1=CC2CC1CO2
Rotational constants A, B, C (GHz): 3.45311, 1.19195, 1.15732
Dipole moment mu (Debye): 1.8144
Isotropic polarizability alpha (Bohr^3): 83.28
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1193.0949
Zero-point vibrational energy (Hartree): 0.184779
Internal energy at 0 K (Hartree): -387.097339
Internal energy at 298.15 K (Hartree): -387.0894
Enthalpy at 298.15 K (Hartree): -387.088456
Free energy at 298.15 K (Hartree): -387.129893
Heat capacity at 298.15 K (cal/mol K): 31.574
Atomization energy at 0 K (kcal/mol): -2042.735067772
Atomization energy at 298.15 K (kcal/mol): -2056.4179015171
Atomization enthalpy at 298.15 K (kcal/mol): -2068.272801545
Atomization free energy at 298.15 K (kcal/mol): -1900.5371358091