Molecule SMILES: OC1C=CCC11CCC1
Rotational constants A, B, C (GHz): 2.60672, 1.52133, 1.22988
Dipole moment mu (Debye): 1.6192
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1108.777
Zero-point vibrational energy (Hartree): 0.183827
Internal energy at 0 K (Hartree): -387.088204
Internal energy at 298.15 K (Hartree): -387.079921
Enthalpy at 298.15 K (Hartree): -387.078977
Free energy at 298.15 K (Hartree): -387.120976
Heat capacity at 298.15 K (cal/mol K): 32.969
Atomization energy at 0 K (kcal/mol): -2037.0027730571
Atomization energy at 298.15 K (kcal/mol): -2050.469743706
Atomization enthalpy at 298.15 K (kcal/mol): -2062.324643734
Atomization free energy at 298.15 K (kcal/mol): -1894.941638056