Molecule SMILES: c1(n[nH]nn1)NC(=O)N
Rotational constants A, B, C (GHz): 5.28083, 1.01304, 0.88198
Dipole moment mu (Debye): 4.8142
Isotropic polarizability alpha (Bohr^3): 61.63
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1220.8377
Zero-point vibrational energy (Hartree): 0.091708
Internal energy at 0 K (Hartree): -482.261189
Internal energy at 298.15 K (Hartree): -482.253494
Enthalpy at 298.15 K (Hartree): -482.25255
Free energy at 298.15 K (Hartree): -482.294473
Heat capacity at 298.15 K (cal/mol K): 27.544
Atomization energy at 0 K (kcal/mol): -1254.270009272
Atomization energy at 298.15 K (kcal/mol): -1260.993768207
Atomization enthalpy at 298.15 K (kcal/mol): -1268.104700195
Atomization free energy at 298.15 K (kcal/mol): -1164.165364453