Molecule SMILES: OC1C=CCCC=C1
Rotational constants A, B, C (GHz): 3.27714, 1.83415, 1.27089
Dipole moment mu (Debye): 1.8596
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 970.011
Zero-point vibrational energy (Hartree): 0.155379
Internal energy at 0 K (Hartree): -347.804792
Internal energy at 298.15 K (Hartree): -347.797188
Enthalpy at 298.15 K (Hartree): -347.796244
Free energy at 298.15 K (Hartree): -347.837255
Heat capacity at 298.15 K (cal/mol K): 29.153
Atomization energy at 0 K (kcal/mol): -1763.3498632111
Atomization energy at 298.15 K (kcal/mol): -1774.57662673
Atomization enthalpy at 298.15 K (kcal/mol): -1784.653166252
Atomization free energy at 298.15 K (kcal/mol): -1643.5929081061