Molecule SMILES: CC12CCCC=C1CO2
Rotational constants A, B, C (GHz): 2.5792, 1.64178, 1.2587
Dipole moment mu (Debye): 1.6803
Isotropic polarizability alpha (Bohr^3): 84.35
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1088.5655
Zero-point vibrational energy (Hartree): 0.183896
Internal energy at 0 K (Hartree): -387.086817
Internal energy at 298.15 K (Hartree): -387.078687
Enthalpy at 298.15 K (Hartree): -387.077743
Free energy at 298.15 K (Hartree): -387.118946
Heat capacity at 298.15 K (cal/mol K): 32.665
Atomization energy at 0 K (kcal/mol): -2036.1324180741
Atomization energy at 298.15 K (kcal/mol): -2049.6953976001
Atomization enthalpy at 298.15 K (kcal/mol): -2061.550297628
Atomization free energy at 298.15 K (kcal/mol): -1893.6677947861