Molecule SMILES: c1(c(=O)onc(n1)N)N
Rotational constants A, B, C (GHz): 3.23585, 1.50459, 1.02807
Dipole moment mu (Debye): 4.7246
Isotropic polarizability alpha (Bohr^3): 65.64
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0629
HOMO-LUMO gap (Hartree): 0.1674
Electronic spatial extent r2 (Bohr^2): 1056.4458
Zero-point vibrational energy (Hartree): 0.09035
Internal energy at 0 K (Hartree): -486.087227
Internal energy at 298.15 K (Hartree): -486.07949
Enthalpy at 298.15 K (Hartree): -486.078546
Free energy at 298.15 K (Hartree): -486.119272
Heat capacity at 298.15 K (cal/mol K): 29.356
Atomization energy at 0 K (kcal/mol): -1305.982398453
Atomization energy at 298.15 K (kcal/mol): -1312.680429519
Atomization enthalpy at 298.15 K (kcal/mol): -1319.791361507
Atomization free energy at 298.15 K (kcal/mol): -1215.460460149