Molecule SMILES: CC1=CC2C3C2C(=O)C13
Rotational constants A, B, C (GHz): 2.58209, 1.87214, 1.3235
Dipole moment mu (Debye): 3.1142
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 986.1889
Zero-point vibrational energy (Hartree): 0.136524
Internal energy at 0 K (Hartree): -384.689231
Internal energy at 298.15 K (Hartree): -384.681991
Enthalpy at 298.15 K (Hartree): -384.681046
Free energy at 298.15 K (Hartree): -384.720765
Heat capacity at 298.15 K (cal/mol K): 28.869
Atomization energy at 0 K (kcal/mol): -1787.3288646281
Atomization energy at 298.15 K (kcal/mol): -1797.8961161881
Atomization enthalpy at 298.15 K (kcal/mol): -1807.378404687
Atomization free energy at 298.15 K (kcal/mol): -1671.232797029