Molecule SMILES: C1C2CCC3=CCCC123
Rotational constants A, B, C (GHz): 2.95449, 1.67147, 1.24541
Dipole moment mu (Debye): 0.3119
Isotropic polarizability alpha (Bohr^3): 89.01
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1070.5819
Zero-point vibrational energy (Hartree): 0.185953
Internal energy at 0 K (Hartree): -349.971915
Internal energy at 298.15 K (Hartree): -349.964564
Enthalpy at 298.15 K (Hartree): -349.96362
Free energy at 298.15 K (Hartree): -350.00344
Heat capacity at 298.15 K (cal/mol K): 30.53
Atomization energy at 0 K (kcal/mol): -2100.7062317191
Atomization energy at 298.15 K (kcal/mol): -2114.7586682651
Atomization enthalpy at 298.15 K (kcal/mol): -2126.613568293
Atomization free energy at 298.15 K (kcal/mol): -1958.1186166671