Molecule SMILES: O=CC12CC3C(C=C1)C23
Rotational constants A, B, C (GHz): 3.38073, 1.55628, 1.30661
Dipole moment mu (Debye): 3.0549
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 982.4158
Zero-point vibrational energy (Hartree): 0.136806
Internal energy at 0 K (Hartree): -384.667545
Internal energy at 298.15 K (Hartree): -384.660585
Enthalpy at 298.15 K (Hartree): -384.659641
Free energy at 298.15 K (Hartree): -384.698955
Heat capacity at 298.15 K (cal/mol K): 28.017
Atomization energy at 0 K (kcal/mol): -1773.7207044541
Atomization energy at 298.15 K (kcal/mol): -1784.4636585341
Atomization enthalpy at 298.15 K (kcal/mol): -1793.946574542
Atomization free energy at 298.15 K (kcal/mol): -1657.546825739