Molecule SMILES: Cc1cc(=O)cc[nH]1
Rotational constants A, B, C (GHz): 3.81938, 1.8292, 1.24647
Dipole moment mu (Debye): 6.7669
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 931.799
Zero-point vibrational energy (Hartree): 0.120791
Internal energy at 0 K (Hartree): -362.730359
Internal energy at 298.15 K (Hartree): -362.723263
Enthalpy at 298.15 K (Hartree): -362.722319
Free energy at 298.15 K (Hartree): -362.761593
Heat capacity at 298.15 K (cal/mol K): 26.838
Atomization energy at 0 K (kcal/mol): -1568.3809343841
Atomization energy at 298.15 K (kcal/mol): -1577.260186734
Atomization enthalpy at 298.15 K (kcal/mol): -1585.557738241
Atomization free energy at 298.15 K (kcal/mol): -1467.601106457