Molecule SMILES: CCCC1CC1CC=O
Rotational constants A, B, C (GHz): 4.07221, 0.59185, 0.55033
Dipole moment mu (Debye): 3.0155
Isotropic polarizability alpha (Bohr^3): 88.3
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 2061.6004
Zero-point vibrational energy (Hartree): 0.203669
Internal energy at 0 K (Hartree): -388.294675
Internal energy at 298.15 K (Hartree): -388.284054
Enthalpy at 298.15 K (Hartree): -388.28311
Free energy at 298.15 K (Hartree): -388.331869
Heat capacity at 298.15 K (cal/mol K): 37.652
Atomization energy at 0 K (kcal/mol): -2166.222563882
Atomization energy at 298.15 K (kcal/mol): -2179.9995239771
Atomization enthalpy at 298.15 K (kcal/mol): -2193.040416015
Atomization free energy at 298.15 K (kcal/mol): -2013.5653119071