Molecule SMILES: c1([nH]c(=O)nc(n1)N)N
Rotational constants A, B, C (GHz): 2.03793, 1.99362, 1.00839
Dipole moment mu (Debye): 6.1023
Isotropic polarizability alpha (Bohr^3): 68.58
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1084.7354
Zero-point vibrational energy (Hartree): 0.103864
Internal energy at 0 K (Hartree): -466.2893
Internal energy at 298.15 K (Hartree): -466.281293
Enthalpy at 298.15 K (Hartree): -466.280349
Free energy at 298.15 K (Hartree): -466.321667
Heat capacity at 298.15 K (cal/mol K): 30.176
Atomization energy at 0 K (kcal/mol): -1420.514086115
Atomization energy at 298.15 K (kcal/mol): -1427.931242495
Atomization enthalpy at 298.15 K (kcal/mol): -1435.635170488
Atomization free energy at 298.15 K (kcal/mol): -1323.456641576