Molecule SMILES: Cc1c([nH]cnc1=O)N
Rotational constants A, B, C (GHz): 2.34279, 1.86787, 1.04778
Dipole moment mu (Debye): 8.0594
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1082.7958
Zero-point vibrational energy (Hartree): 0.125959
Internal energy at 0 K (Hartree): -434.132727
Internal energy at 298.15 K (Hartree): -434.124306
Enthalpy at 298.15 K (Hartree): -434.123362
Free energy at 298.15 K (Hartree): -434.165815
Heat capacity at 298.15 K (cal/mol K): 31.319
Atomization energy at 0 K (kcal/mol): -1619.471462146
Atomization energy at 298.15 K (kcal/mol): -1628.407190306
Atomization enthalpy at 298.15 K (kcal/mol): -1637.297110309
Atomization free energy at 298.15 K (kcal/mol): -1510.111703662