Molecule SMILES: CC1=CCCC11CCO1
Rotational constants A, B, C (GHz): 2.50154, 1.60395, 1.17661
Dipole moment mu (Debye): 1.5424
Isotropic polarizability alpha (Bohr^3): 84.59
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1133.8268
Zero-point vibrational energy (Hartree): 0.183075
Internal energy at 0 K (Hartree): -387.09771
Internal energy at 298.15 K (Hartree): -387.089034
Enthalpy at 298.15 K (Hartree): -387.08809
Free energy at 298.15 K (Hartree): -387.131265
Heat capacity at 298.15 K (cal/mol K): 33.002
Atomization energy at 0 K (kcal/mol): -2042.9678736111
Atomization energy at 298.15 K (kcal/mol): -2056.1882332231
Atomization enthalpy at 298.15 K (kcal/mol): -2068.043133251
Atomization free energy at 298.15 K (kcal/mol): -1901.3980781571