Molecule SMILES: c1(nc(on1)N)C(=O)N
Rotational constants A, B, C (GHz): 4.59916, 1.10124, 0.88892
Dipole moment mu (Debye): 3.6653
Isotropic polarizability alpha (Bohr^3): 61.68
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1200.4138
Zero-point vibrational energy (Hartree): 0.09001
Internal energy at 0 K (Hartree): -486.102956
Internal energy at 298.15 K (Hartree): -486.094748
Enthalpy at 298.15 K (Hartree): -486.093804
Free energy at 298.15 K (Hartree): -486.136382
Heat capacity at 298.15 K (cal/mol K): 29.516
Atomization energy at 0 K (kcal/mol): -1315.852487514
Atomization energy at 298.15 K (kcal/mol): -1322.254961841
Atomization enthalpy at 298.15 K (kcal/mol): -1329.365893829
Atomization free energy at 298.15 K (kcal/mol): -1226.197139139