Molecule SMILES: OC1C=CC2CCCC12
Rotational constants A, B, C (GHz): 2.56955, 1.63057, 1.18825
Dipole moment mu (Debye): 1.6151
Isotropic polarizability alpha (Bohr^3): 82.62
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1101.1903
Zero-point vibrational energy (Hartree): 0.186009
Internal energy at 0 K (Hartree): -387.115735
Internal energy at 298.15 K (Hartree): -387.107954
Enthalpy at 298.15 K (Hartree): -387.10701
Free energy at 298.15 K (Hartree): -387.148437
Heat capacity at 298.15 K (cal/mol K): 31.417
Atomization energy at 0 K (kcal/mol): -2054.278723336
Atomization energy at 298.15 K (kcal/mol): -2068.0607035031
Atomization enthalpy at 298.15 K (kcal/mol): -2079.915603531
Atomization free energy at 298.15 K (kcal/mol): -1912.173662705