Molecule SMILES: Cc1c(cnc(=O)[nH]1)N
Rotational constants A, B, C (GHz): 3.02989, 1.4172, 0.97467
Dipole moment mu (Debye): 6.4609
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): -0.0508
HOMO-LUMO gap (Hartree): 0.1597
Electronic spatial extent r2 (Bohr^2): 1154.7484
Zero-point vibrational energy (Hartree): 0.125787
Internal energy at 0 K (Hartree): -434.133834
Internal energy at 298.15 K (Hartree): -434.125426
Enthalpy at 298.15 K (Hartree): -434.124481
Free energy at 298.15 K (Hartree): -434.16699
Heat capacity at 298.15 K (cal/mol K): 30.981
Atomization energy at 0 K (kcal/mol): -1620.166114609
Atomization energy at 298.15 K (kcal/mol): -1629.1100003861
Atomization enthalpy at 298.15 K (kcal/mol): -1637.99929288
Atomization free energy at 298.15 K (kcal/mol): -1510.849026737