Molecule SMILES: O=C1CCC2CC2C=C1
Rotational constants A, B, C (GHz): 2.90227, 1.44647, 1.08973
Dipole moment mu (Debye): 3.9587
Isotropic polarizability alpha (Bohr^3): 83.74
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.1875
Electronic spatial extent r2 (Bohr^2): 1127.2919
Zero-point vibrational energy (Hartree): 0.16188
Internal energy at 0 K (Hartree): -385.910334
Internal energy at 298.15 K (Hartree): -385.902703
Enthalpy at 298.15 K (Hartree): -385.901759
Free energy at 298.15 K (Hartree): -385.942678
Heat capacity at 298.15 K (cal/mol K): 30.27
Atomization energy at 0 K (kcal/mol): -1925.730367141
Atomization energy at 298.15 K (kcal/mol): -1937.82936817
Atomization enthalpy at 298.15 K (kcal/mol): -1948.498276188
Atomization free energy at 298.15 K (kcal/mol): -1796.7716200601