Molecule SMILES: C1C=CC=CC(=O)C=C1
Rotational constants A, B, C (GHz): 2.64371, 1.57329, 1.06799
Dipole moment mu (Debye): 4.0583
Isotropic polarizability alpha (Bohr^3): 85.89
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0636
HOMO-LUMO gap (Hartree): 0.1739
Electronic spatial extent r2 (Bohr^2): 1107.0001
Zero-point vibrational energy (Hartree): 0.137826
Internal energy at 0 K (Hartree): -384.712776
Internal energy at 298.15 K (Hartree): -384.705214
Enthalpy at 298.15 K (Hartree): -384.70427
Free energy at 298.15 K (Hartree): -384.745028
Heat capacity at 298.15 K (cal/mol K): 29.337
Atomization energy at 0 K (kcal/mol): -1802.1035640331
Atomization energy at 298.15 K (kcal/mol): -1812.4687576951
Atomization enthalpy at 298.15 K (kcal/mol): -1821.951673703
Atomization free energy at 298.15 K (kcal/mol): -1686.458047896