Molecule SMILES: C1CC2=CCCCCC12
Rotational constants A, B, C (GHz): 2.7056, 1.46504, 1.04503
Dipole moment mu (Debye): 0.2401
Isotropic polarizability alpha (Bohr^3): 92.25
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1225.1892
Zero-point vibrational energy (Hartree): 0.208932
Internal energy at 0 K (Hartree): -351.164115
Internal energy at 298.15 K (Hartree): -351.155991
Enthalpy at 298.15 K (Hartree): -351.155047
Free energy at 298.15 K (Hartree): -351.19647
Heat capacity at 298.15 K (cal/mol K): 33.005
Atomization energy at 0 K (kcal/mol): -2220.970841605
Atomization energy at 298.15 K (kcal/mol): -2236.3153191821
Atomization enthalpy at 298.15 K (kcal/mol): -2249.35621122
Atomization free energy at 298.15 K (kcal/mol): -2065.533097251