Molecule SMILES: CC1C=CC2=C1C=CO2
Rotational constants A, B, C (GHz): 3.24187, 1.59627, 1.13267
Dipole moment mu (Debye): 1.0161
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.1915
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.1773
Electronic spatial extent r2 (Bohr^2): 1059.7867
Zero-point vibrational energy (Hartree): 0.138027
Internal energy at 0 K (Hartree): -384.723981
Internal energy at 298.15 K (Hartree): -384.716836
Enthalpy at 298.15 K (Hartree): -384.715892
Free energy at 298.15 K (Hartree): -384.75541
Heat capacity at 298.15 K (cal/mol K): 28.471
Atomization energy at 0 K (kcal/mol): -1809.134802378
Atomization energy at 298.15 K (kcal/mol): -1819.7616672931
Atomization enthalpy at 298.15 K (kcal/mol): -1829.244583301
Atomization free energy at 298.15 K (kcal/mol): -1692.9728463341