Molecule SMILES: O=C1CC2CCC2=C1
Rotational constants A, B, C (GHz): 5.25405, 1.62699, 1.33063
Dipole moment mu (Debye): 4.1397
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.195
Electronic spatial extent r2 (Bohr^2): 905.8308
Zero-point vibrational energy (Hartree): 0.132097
Internal energy at 0 K (Hartree): -346.616694
Internal energy at 298.15 K (Hartree): -346.610217
Enthalpy at 298.15 K (Hartree): -346.609273
Free energy at 298.15 K (Hartree): -346.647311
Heat capacity at 298.15 K (cal/mol K): 25.493
Atomization energy at 0 K (kcal/mol): -1645.659295243
Atomization energy at 298.15 K (kcal/mol): -1655.816155917
Atomization enthalpy at 298.15 K (kcal/mol): -1664.706703429
Atomization free energy at 298.15 K (kcal/mol): -1538.114920296