Molecule SMILES: c1(c(nn[nH]1)N)C(=O)N
Rotational constants A, B, C (GHz): 2.84598, 1.54634, 1.00888
Dipole moment mu (Debye): 3.6075
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.1763
Electronic spatial extent r2 (Bohr^2): 1080.373
Zero-point vibrational energy (Hartree): 0.103302
Internal energy at 0 K (Hartree): -466.219849
Internal energy at 298.15 K (Hartree): -466.211911
Enthalpy at 298.15 K (Hartree): -466.210966
Free energy at 298.15 K (Hartree): -466.252325
Heat capacity at 298.15 K (cal/mol K): 29.895
Atomization energy at 0 K (kcal/mol): -1376.932958556
Atomization energy at 298.15 K (kcal/mol): -1384.393413057
Atomization enthalpy at 298.15 K (kcal/mol): -1392.096713541
Atomization free energy at 298.15 K (kcal/mol): -1279.943912498