Molecule SMILES: CCCC1C2CCC1O2
Rotational constants A, B, C (GHz): 3.58461, 0.9177, 0.89228
Dipole moment mu (Debye): 1.8128
Isotropic polarizability alpha (Bohr^3): 84.69
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1462.1507
Zero-point vibrational energy (Hartree): 0.207326
Internal energy at 0 K (Hartree): -388.278526
Internal energy at 298.15 K (Hartree): -388.269794
Enthalpy at 298.15 K (Hartree): -388.268849
Free energy at 298.15 K (Hartree): -388.312461
Heat capacity at 298.15 K (cal/mol K): 33.855
Atomization energy at 0 K (kcal/mol): -2156.0889210411
Atomization energy at 298.15 K (kcal/mol): -2171.0512456371
Atomization enthalpy at 298.15 K (kcal/mol): -2184.091510166
Atomization free energy at 298.15 K (kcal/mol): -2001.3866172351