Molecule SMILES: O=CCC12CCCC1O2
Rotational constants A, B, C (GHz): 3.96118, 1.01022, 0.9074
Dipole moment mu (Debye): 3.0143
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1309.1958
Zero-point vibrational energy (Hartree): 0.158764
Internal energy at 0 K (Hartree): -423.03809
Internal energy at 298.15 K (Hartree): -423.029617
Enthalpy at 298.15 K (Hartree): -423.028673
Free energy at 298.15 K (Hartree): -423.072096
Heat capacity at 298.15 K (cal/mol K): 31.456
Atomization energy at 0 K (kcal/mol): -1869.2225541821
Atomization energy at 298.15 K (kcal/mol): -1880.7925651241
Atomization enthalpy at 298.15 K (kcal/mol): -1891.461473142
Atomization free energy at 298.15 K (kcal/mol): -1741.0507033871