Molecule SMILES: C(=O)n1nc(c(n1)N)N
Rotational constants A, B, C (GHz): 3.63898, 1.20071, 0.90523
Dipole moment mu (Debye): 5.5663
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.1816
Electronic spatial extent r2 (Bohr^2): 1194.4072
Zero-point vibrational energy (Hartree): 0.102906
Internal energy at 0 K (Hartree): -466.205955
Internal energy at 298.15 K (Hartree): -466.19796
Enthalpy at 298.15 K (Hartree): -466.197016
Free energy at 298.15 K (Hartree): -466.23844
Heat capacity at 298.15 K (cal/mol K): 29.595
Atomization energy at 0 K (kcal/mol): -1368.21434851
Atomization energy at 298.15 K (kcal/mol): -1375.639034998
Atomization enthalpy at 298.15 K (kcal/mol): -1383.342962991
Atomization free energy at 298.15 K (kcal/mol): -1271.230950033