Molecule SMILES: CCC1C=CCCC=C1
Rotational constants A, B, C (GHz): 2.64821, 1.19335, 0.95662
Dipole moment mu (Debye): 0.1656
Isotropic polarizability alpha (Bohr^3): 93.81
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1360.0827
Zero-point vibrational energy (Hartree): 0.207442
Internal energy at 0 K (Hartree): -351.167111
Internal energy at 298.15 K (Hartree): -351.157895
Enthalpy at 298.15 K (Hartree): -351.156951
Free energy at 298.15 K (Hartree): -351.201586
Heat capacity at 298.15 K (cal/mol K): 35.299
Atomization energy at 0 K (kcal/mol): -2222.850858569
Atomization energy at 298.15 K (kcal/mol): -2237.5100963181
Atomization enthalpy at 298.15 K (kcal/mol): -2250.550988356
Atomization free energy at 298.15 K (kcal/mol): -2068.7434332951