Molecule SMILES: OC1CC2=CCCCC12
Rotational constants A, B, C (GHz): 2.86245, 1.40419, 1.1458
Dipole moment mu (Debye): 1.3109
Isotropic polarizability alpha (Bohr^3): 85.04
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1150.3185
Zero-point vibrational energy (Hartree): 0.184839
Internal energy at 0 K (Hartree): -387.091239
Internal energy at 298.15 K (Hartree): -387.083273
Enthalpy at 298.15 K (Hartree): -387.082329
Free energy at 298.15 K (Hartree): -387.123453
Heat capacity at 298.15 K (cal/mol K): 32.336
Atomization energy at 0 K (kcal/mol): -2038.907262872
Atomization energy at 298.15 K (kcal/mol): -2052.5731538741
Atomization enthalpy at 298.15 K (kcal/mol): -2064.428053902
Atomization free energy at 298.15 K (kcal/mol): -1896.495977849