Molecule SMILES: C1C=CC=CC=CC1=O
Rotational constants A, B, C (GHz): 2.67075, 1.58898, 1.08552
Dipole moment mu (Debye): 3.5834
Isotropic polarizability alpha (Bohr^3): 88.03
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): -0.0695
HOMO-LUMO gap (Hartree): 0.156
Electronic spatial extent r2 (Bohr^2): 1093.4745
Zero-point vibrational energy (Hartree): 0.138
Internal energy at 0 K (Hartree): -384.722576
Internal energy at 298.15 K (Hartree): -384.715099
Enthalpy at 298.15 K (Hartree): -384.714155
Free energy at 298.15 K (Hartree): -384.754541
Heat capacity at 298.15 K (cal/mol K): 29.15
Atomization energy at 0 K (kcal/mol): -1808.2531522331
Atomization energy at 298.15 K (kcal/mol): -1818.67168416
Atomization enthalpy at 298.15 K (kcal/mol): -1828.154600168
Atomization free energy at 298.15 K (kcal/mol): -1692.4275410131