Molecule SMILES: O=CC12CC1CCC=C2
Rotational constants A, B, C (GHz): 2.75614, 1.43637, 1.13579
Dipole moment mu (Debye): 3.2815
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1125.2043
Zero-point vibrational energy (Hartree): 0.160544
Internal energy at 0 K (Hartree): -385.907046
Internal energy at 298.15 K (Hartree): -385.899121
Enthalpy at 298.15 K (Hartree): -385.898176
Free energy at 298.15 K (Hartree): -385.93954
Heat capacity at 298.15 K (cal/mol K): 30.877
Atomization energy at 0 K (kcal/mol): -1923.667117549
Atomization energy at 298.15 K (kcal/mol): -1935.5816309321
Atomization enthalpy at 298.15 K (kcal/mol): -1946.249911441
Atomization free energy at 298.15 K (kcal/mol): -1794.802496818