Molecule SMILES: Cc1c(c(n[nH]1)C=O)N
Rotational constants A, B, C (GHz): 3.33817, 1.22101, 0.89998
Dipole moment mu (Debye): 6.4908
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.1717
Electronic spatial extent r2 (Bohr^2): 1237.5883
Zero-point vibrational energy (Hartree): 0.124654
Internal energy at 0 K (Hartree): -434.0964
Internal energy at 298.15 K (Hartree): -434.087376
Enthalpy at 298.15 K (Hartree): -434.086431
Free energy at 298.15 K (Hartree): -434.130544
Heat capacity at 298.15 K (cal/mol K): 31.911
Atomization energy at 0 K (kcal/mol): -1596.6759427031
Atomization energy at 298.15 K (kcal/mol): -1605.2332829361
Atomization enthalpy at 298.15 K (kcal/mol): -1614.12257543
Atomization free energy at 298.15 K (kcal/mol): -1487.978833723