Molecule SMILES: Cc1nc(c(=O)[nH]n1)N
Rotational constants A, B, C (GHz): 3.2236, 1.45097, 1.00682
Dipole moment mu (Debye): 1.6173
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.1813
Electronic spatial extent r2 (Bohr^2): 1117.8986
Zero-point vibrational energy (Hartree): 0.114444
Internal energy at 0 K (Hartree): -450.188098
Internal energy at 298.15 K (Hartree): -450.179994
Enthalpy at 298.15 K (Hartree): -450.17905
Free energy at 298.15 K (Hartree): -450.220584
Heat capacity at 298.15 K (cal/mol K): 30.309
Atomization energy at 0 K (kcal/mol): -1505.613091641
Atomization energy at 298.15 K (kcal/mol): -1513.858559901
Atomization enthalpy at 298.15 K (kcal/mol): -1522.155483899
Atomization free energy at 298.15 K (kcal/mol): -1402.252946706