Molecule SMILES: OC1CC=C2CCCC12
Rotational constants A, B, C (GHz): 2.81149, 1.51566, 1.14591
Dipole moment mu (Debye): 1.5967
Isotropic polarizability alpha (Bohr^3): 83.99
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1130.0936
Zero-point vibrational energy (Hartree): 0.185301
Internal energy at 0 K (Hartree): -387.115499
Internal energy at 298.15 K (Hartree): -387.107634
Enthalpy at 298.15 K (Hartree): -387.10669
Free energy at 298.15 K (Hartree): -387.147702
Heat capacity at 298.15 K (cal/mol K): 31.843
Atomization energy at 0 K (kcal/mol): -2054.1306312121
Atomization energy at 298.15 K (kcal/mol): -2067.8599006231
Atomization enthalpy at 298.15 K (kcal/mol): -2079.714800651
Atomization free energy at 298.15 K (kcal/mol): -1911.7124435901