Molecule SMILES: C1CC2=CCCCC12
Rotational constants A, B, C (GHz): 3.78212, 1.90541, 1.37732
Dipole moment mu (Debye): 0.2703
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 945.8368
Zero-point vibrational energy (Hartree): 0.180262
Internal energy at 0 K (Hartree): -311.876985
Internal energy at 298.15 K (Hartree): -311.87009
Enthalpy at 298.15 K (Hartree): -311.869145
Free energy at 298.15 K (Hartree): -311.907712
Heat capacity at 298.15 K (cal/mol K): 28.164
Atomization energy at 0 K (kcal/mol): -1944.984853297
Atomization energy at 298.15 K (kcal/mol): -1958.4342536941
Atomization enthalpy at 298.15 K (kcal/mol): -1969.696157717
Atomization free energy at 298.15 K (kcal/mol): -1811.023604468