Molecule SMILES: Cc1cccc(=O)cc1
Rotational constants A, B, C (GHz): 3.42564, 1.2372, 0.91406
Dipole moment mu (Debye): 4.7318
Isotropic polarizability alpha (Bohr^3): 90.29
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0732
HOMO-LUMO gap (Hartree): 0.1562
Electronic spatial extent r2 (Bohr^2): 1243.6623
Zero-point vibrational energy (Hartree): 0.137633
Internal energy at 0 K (Hartree): -384.744797
Internal energy at 298.15 K (Hartree): -384.73688
Enthalpy at 298.15 K (Hartree): -384.735935
Free energy at 298.15 K (Hartree): -384.777538
Heat capacity at 298.15 K (cal/mol K): 29.927
Atomization energy at 0 K (kcal/mol): -1822.1970297221
Atomization energy at 298.15 K (kcal/mol): -1832.3394576891
Atomization enthalpy at 298.15 K (kcal/mol): -1841.821746188
Atomization free energy at 298.15 K (kcal/mol): -1706.8583654861