Molecule SMILES: C1CC2C=CCCCC12
Rotational constants A, B, C (GHz): 2.75744, 1.49887, 1.0985
Dipole moment mu (Debye): 0.2531
Isotropic polarizability alpha (Bohr^3): 90.42
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1184.2853
Zero-point vibrational energy (Hartree): 0.20926
Internal energy at 0 K (Hartree): -351.159486
Internal energy at 298.15 K (Hartree): -351.151494
Enthalpy at 298.15 K (Hartree): -351.15055
Free energy at 298.15 K (Hartree): -351.191688
Heat capacity at 298.15 K (cal/mol K): 32.72
Atomization energy at 0 K (kcal/mol): -2218.0661024441
Atomization energy at 298.15 K (kcal/mol): -2233.4934112091
Atomization enthalpy at 298.15 K (kcal/mol): -2246.534303247
Atomization free energy at 298.15 K (kcal/mol): -2062.5323492131