Molecule SMILES: O=CCCC1CCC=C1
Rotational constants A, B, C (GHz): 5.46478, 0.65026, 0.60697
Dipole moment mu (Debye): 2.9289
Isotropic polarizability alpha (Bohr^3): 86.18
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1819.0295
Zero-point vibrational energy (Hartree): 0.182191
Internal energy at 0 K (Hartree): -387.115381
Internal energy at 298.15 K (Hartree): -387.106056
Enthalpy at 298.15 K (Hartree): -387.105112
Free energy at 298.15 K (Hartree): -387.15106
Heat capacity at 298.15 K (cal/mol K): 33.55
Atomization energy at 0 K (kcal/mol): -2054.0565851501
Atomization energy at 298.15 K (kcal/mol): -2066.8696914211
Atomization enthalpy at 298.15 K (kcal/mol): -2078.724591449
Atomization free energy at 298.15 K (kcal/mol): -1913.819618812