Molecule SMILES: Cc1cccccc1=O
Rotational constants A, B, C (GHz): 2.6534, 1.61729, 1.01096
Dipole moment mu (Debye): 3.7467
Isotropic polarizability alpha (Bohr^3): 89.88
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0734
HOMO-LUMO gap (Hartree): 0.1557
Electronic spatial extent r2 (Bohr^2): 1141.975
Zero-point vibrational energy (Hartree): 0.137852
Internal energy at 0 K (Hartree): -384.747163
Internal energy at 298.15 K (Hartree): -384.739387
Enthalpy at 298.15 K (Hartree): -384.738443
Free energy at 298.15 K (Hartree): -384.779611
Heat capacity at 298.15 K (cal/mol K): 29.724
Atomization energy at 0 K (kcal/mol): -1823.6817160161
Atomization energy at 298.15 K (kcal/mol): -1833.9126227521
Atomization enthalpy at 298.15 K (kcal/mol): -1843.39553876
Atomization free energy at 298.15 K (kcal/mol): -1708.1591916431