Molecule SMILES: Cc1c(nc[nH]c1=O)N
Rotational constants A, B, C (GHz): 2.35637, 1.87624, 1.05191
Dipole moment mu (Debye): 3.0883
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.1861
Electronic spatial extent r2 (Bohr^2): 1078.4393
Zero-point vibrational energy (Hartree): 0.126646
Internal energy at 0 K (Hartree): -434.157167
Internal energy at 298.15 K (Hartree): -434.149038
Enthalpy at 298.15 K (Hartree): -434.148094
Free energy at 298.15 K (Hartree): -434.189606
Heat capacity at 298.15 K (cal/mol K): 30.904
Atomization energy at 0 K (kcal/mol): -1634.807782106
Atomization energy at 298.15 K (kcal/mol): -1643.926742894
Atomization enthalpy at 298.15 K (kcal/mol): -1652.816662897
Atomization free energy at 298.15 K (kcal/mol): -1525.040770281