Molecule SMILES: Cc1c(=O)c(c[nH]n1)N
Rotational constants A, B, C (GHz): 2.43226, 1.81474, 1.04692
Dipole moment mu (Debye): 4.6648
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.1964
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.169
Electronic spatial extent r2 (Bohr^2): 1090.6749
Zero-point vibrational energy (Hartree): 0.126048
Internal energy at 0 K (Hartree): -434.108039
Internal energy at 298.15 K (Hartree): -434.099839
Enthalpy at 298.15 K (Hartree): -434.098895
Free energy at 298.15 K (Hartree): -434.140505
Heat capacity at 298.15 K (cal/mol K): 31.353
Atomization energy at 0 K (kcal/mol): -1603.979519954
Atomization energy at 298.15 K (kcal/mol): -1613.053927603
Atomization enthalpy at 298.15 K (kcal/mol): -1621.943847606
Atomization free energy at 298.15 K (kcal/mol): -1494.229450872