Molecule SMILES: O=C1C=CCC2CC12
Rotational constants A, B, C (GHz): 3.2753, 2.26912, 1.53586
Dipole moment mu (Debye): 3.8825
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 829.322
Zero-point vibrational energy (Hartree): 0.132767
Internal energy at 0 K (Hartree): -346.631699
Internal energy at 298.15 K (Hartree): -346.625225
Enthalpy at 298.15 K (Hartree): -346.624281
Free energy at 298.15 K (Hartree): -346.662205
Heat capacity at 298.15 K (cal/mol K): 25.596
Atomization energy at 0 K (kcal/mol): -1655.0750677881
Atomization energy at 298.15 K (kcal/mol): -1665.233810989
Atomization enthalpy at 298.15 K (kcal/mol): -1674.124358501
Atomization free energy at 298.15 K (kcal/mol): -1547.461039342