Molecule SMILES: O=CCC1CCC=C1
Rotational constants A, B, C (GHz): 5.26222, 1.13818, 0.99182
Dipole moment mu (Debye): 2.8973
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1170.1995
Zero-point vibrational energy (Hartree): 0.153706
Internal energy at 0 K (Hartree): -347.827409
Internal energy at 298.15 K (Hartree): -347.81945
Enthalpy at 298.15 K (Hartree): -347.818506
Free energy at 298.15 K (Hartree): -347.860885
Heat capacity at 298.15 K (cal/mol K): 28.679
Atomization energy at 0 K (kcal/mol): -1777.542234264
Atomization energy at 298.15 K (kcal/mol): -1788.5462320881
Atomization enthalpy at 298.15 K (kcal/mol): -1798.62277161
Atomization free energy at 298.15 K (kcal/mol): -1658.420945776