Molecule SMILES: CC1C=CCCC(C)=C1
Rotational constants A, B, C (GHz): 2.11975, 1.47008, 0.9546
Dipole moment mu (Debye): 0.2037
Isotropic polarizability alpha (Bohr^3): 94.76
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1334.299
Zero-point vibrational energy (Hartree): 0.206605
Internal energy at 0 K (Hartree): -351.173637
Internal energy at 298.15 K (Hartree): -351.164233
Enthalpy at 298.15 K (Hartree): -351.163289
Free energy at 298.15 K (Hartree): -351.208227
Heat capacity at 298.15 K (cal/mol K): 36.115
Atomization energy at 0 K (kcal/mol): -2226.945982303
Atomization energy at 298.15 K (kcal/mol): -2241.4872483601
Atomization enthalpy at 298.15 K (kcal/mol): -2254.528140398
Atomization free energy at 298.15 K (kcal/mol): -2072.9107205641