Molecule SMILES: C(=O)c1[nH]c(c(n1)N)N
Rotational constants A, B, C (GHz): 3.59463, 1.11774, 0.85689
Dipole moment mu (Debye): 6.1896
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.1991
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.1554
Electronic spatial extent r2 (Bohr^2): 1265.9648
Zero-point vibrational energy (Hartree): 0.113933
Internal energy at 0 K (Hartree): -450.167783
Internal energy at 298.15 K (Hartree): -450.159177
Enthalpy at 298.15 K (Hartree): -450.158233
Free energy at 298.15 K (Hartree): -450.201015
Heat capacity at 298.15 K (cal/mol K): 31.311
Atomization energy at 0 K (kcal/mol): -1492.865246306
Atomization energy at 298.15 K (kcal/mol): -1500.795705048
Atomization enthalpy at 298.15 K (kcal/mol): -1509.092629046
Atomization free energy at 298.15 K (kcal/mol): -1389.973223085