Molecule SMILES: C1CC2=CCCC12
Rotational constants A, B, C (GHz): 5.32607, 2.62655, 1.94183
Dipole moment mu (Debye): 0.3901
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 697.5146
Zero-point vibrational energy (Hartree): 0.150774
Internal energy at 0 K (Hartree): -272.569586
Internal energy at 298.15 K (Hartree): -272.563644
Enthalpy at 298.15 K (Hartree): -272.5627
Free energy at 298.15 K (Hartree): -272.599063
Heat capacity at 298.15 K (cal/mol K): 23.76
Atomization energy at 0 K (kcal/mol): -1656.279885068
Atomization energy at 298.15 K (kcal/mol): -1667.6610158011
Atomization enthalpy at 298.15 K (kcal/mol): -1677.145186827
Atomization free energy at 298.15 K (kcal/mol): -1544.032330166