Molecule SMILES: Cc1cc(=O)[nH]cc1C
Rotational constants A, B, C (GHz): 2.99733, 1.34347, 0.93841
Dipole moment mu (Debye): 4.5043
Isotropic polarizability alpha (Bohr^3): 84
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.1774
Electronic spatial extent r2 (Bohr^2): 1231.2788
Zero-point vibrational energy (Hartree): 0.148916
Internal energy at 0 K (Hartree): -402.036506
Internal energy at 298.15 K (Hartree): -402.02811
Enthalpy at 298.15 K (Hartree): -402.027166
Free energy at 298.15 K (Hartree): -402.069209
Heat capacity at 298.15 K (cal/mol K): 32.137
Atomization energy at 0 K (kcal/mol): -1856.300261345
Atomization energy at 298.15 K (kcal/mol): -1867.0300377361
Atomization enthalpy at 298.15 K (kcal/mol): -1877.105949749
Atomization free energy at 298.15 K (kcal/mol): -1733.944163962