Molecule SMILES: O=C1CC2CCCC2=C1
Rotational constants A, B, C (GHz): 4.05873, 1.19858, 0.97318
Dipole moment mu (Debye): 4.27
Isotropic polarizability alpha (Bohr^3): 83.23
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 1207.294
Zero-point vibrational energy (Hartree): 0.161901
Internal energy at 0 K (Hartree): -385.94772
Internal energy at 298.15 K (Hartree): -385.940246
Enthalpy at 298.15 K (Hartree): -385.939302
Free energy at 298.15 K (Hartree): -385.97989
Heat capacity at 298.15 K (cal/mol K): 29.498
Atomization energy at 0 K (kcal/mol): -1949.1904186151
Atomization energy at 298.15 K (kcal/mol): -1961.387938557
Atomization enthalpy at 298.15 K (kcal/mol): -1972.056846575
Atomization free energy at 298.15 K (kcal/mol): -1820.122484968