Molecule SMILES: c1c(nn(n1)C(=O)N)O
Rotational constants A, B, C (GHz): 4.39962, 1.16656, 0.92207
Dipole moment mu (Debye): 2.5876
Isotropic polarizability alpha (Bohr^3): 63.27
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1154.5812
Zero-point vibrational energy (Hartree): 0.090394
Internal energy at 0 K (Hartree): -486.103085
Internal energy at 298.15 K (Hartree): -486.095175
Enthalpy at 298.15 K (Hartree): -486.094231
Free energy at 298.15 K (Hartree): -486.136308
Heat capacity at 298.15 K (cal/mol K): 28.414
Atomization energy at 0 K (kcal/mol): -1315.933436175
Atomization energy at 298.15 K (kcal/mol): -1322.522908184
Atomization enthalpy at 298.15 K (kcal/mol): -1329.633840172
Atomization free energy at 298.15 K (kcal/mol): -1226.150703473