Molecule SMILES: Cc1c[nH]c(nc1=O)O
Rotational constants A, B, C (GHz): 3.25535, 1.40104, 0.98538
Dipole moment mu (Debye): 5.8227
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1130.0427
Zero-point vibrational energy (Hartree): 0.114154
Internal energy at 0 K (Hartree): -454.027953
Internal energy at 298.15 K (Hartree): -454.020059
Enthalpy at 298.15 K (Hartree): -454.019114
Free energy at 298.15 K (Hartree): -454.060364
Heat capacity at 298.15 K (cal/mol K): 29.697
Atomization energy at 0 K (kcal/mol): -1565.9957726751
Atomization energy at 298.15 K (kcal/mol): -1574.373645334
Atomization enthalpy at 298.15 K (kcal/mol): -1582.669941823
Atomization free energy at 298.15 K (kcal/mol): -1462.948754731