Molecule SMILES: c1[nH]c2c(n1)C(=O)NC2
Rotational constants A, B, C (GHz): 3.35367, 1.6731, 1.12452
Dipole moment mu (Debye): 7.5848
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 989.2376
Zero-point vibrational energy (Hartree): 0.104994
Internal energy at 0 K (Hartree): -432.932708
Internal energy at 298.15 K (Hartree): -432.925885
Enthalpy at 298.15 K (Hartree): -432.92494
Free energy at 298.15 K (Hartree): -432.964118
Heat capacity at 298.15 K (cal/mol K): 25.828
Atomization energy at 0 K (kcal/mol): -1494.300359389
Atomization energy at 298.15 K (kcal/mol): -1502.461741443
Atomization enthalpy at 298.15 K (kcal/mol): -1510.165041927
Atomization free energy at 298.15 K (kcal/mol): -1397.258602575