Molecule SMILES: c1[nH]c(c(n1)N)C(=O)N
Rotational constants A, B, C (GHz): 2.82065, 1.5509, 1.00684
Dipole moment mu (Debye): 3.8785
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.1959
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.1803
Electronic spatial extent r2 (Bohr^2): 1097.9985
Zero-point vibrational energy (Hartree): 0.115558
Internal energy at 0 K (Hartree): -450.205802
Internal energy at 298.15 K (Hartree): -450.197764
Enthalpy at 298.15 K (Hartree): -450.19682
Free energy at 298.15 K (Hartree): -450.238217
Heat capacity at 298.15 K (cal/mol K): 30.774
Atomization energy at 0 K (kcal/mol): -1516.722510977
Atomization energy at 298.15 K (kcal/mol): -1525.009394831
Atomization enthalpy at 298.15 K (kcal/mol): -1533.306318829
Atomization free energy at 298.15 K (kcal/mol): -1413.3178129031