Molecule SMILES: Cc1c(n[nH]n1)C(=O)C
Rotational constants A, B, C (GHz): 2.66961, 1.54003, 0.98846
Dipole moment mu (Debye): 2.4555
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1149.3645
Zero-point vibrational energy (Hartree): 0.124403
Internal energy at 0 K (Hartree): -434.106907
Internal energy at 298.15 K (Hartree): -434.098155
Enthalpy at 298.15 K (Hartree): -434.097211
Free energy at 298.15 K (Hartree): -434.141061
Heat capacity at 298.15 K (cal/mol K): 30.651
Atomization energy at 0 K (kcal/mol): -1603.269179766
Atomization energy at 298.15 K (kcal/mol): -1611.997202447
Atomization enthalpy at 298.15 K (kcal/mol): -1620.88712245
Atomization free energy at 298.15 K (kcal/mol): -1494.578345876