Molecule SMILES: O=CCC1CCCC=C1
Rotational constants A, B, C (GHz): 3.80049, 0.90065, 0.76946
Dipole moment mu (Debye): 3.0087
Isotropic polarizability alpha (Bohr^3): 85.62
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1494.9037
Zero-point vibrational energy (Hartree): 0.183103
Internal energy at 0 K (Hartree): -387.121499
Internal energy at 298.15 K (Hartree): -387.112612
Enthalpy at 298.15 K (Hartree): -387.111668
Free energy at 298.15 K (Hartree): -387.156035
Heat capacity at 298.15 K (cal/mol K): 33.132
Atomization energy at 0 K (kcal/mol): -2057.895685212
Atomization energy at 298.15 K (kcal/mol): -2070.983640425
Atomization enthalpy at 298.15 K (kcal/mol): -2082.838540453
Atomization free energy at 298.15 K (kcal/mol): -1916.941476087