Molecule SMILES: CNc1nc[nH]c(=O)n1
Rotational constants A, B, C (GHz): 3.05491, 1.39481, 0.96333
Dipole moment mu (Debye): 4.3912
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1157.4503
Zero-point vibrational energy (Hartree): 0.115302
Internal energy at 0 K (Hartree): -450.211702
Internal energy at 298.15 K (Hartree): -450.203566
Enthalpy at 298.15 K (Hartree): -450.202621
Free energy at 298.15 K (Hartree): -450.245529
Heat capacity at 298.15 K (cal/mol K): 28.836
Atomization energy at 0 K (kcal/mol): -1520.424814077
Atomization energy at 298.15 K (kcal/mol): -1528.650202049
Atomization enthalpy at 298.15 K (kcal/mol): -1536.946498538
Atomization free energy at 298.15 K (kcal/mol): -1417.906158711