Molecule SMILES: c1nnn(n1)CC(=O)N
Rotational constants A, B, C (GHz): 4.62034, 1.06001, 0.93116
Dipole moment mu (Debye): 3.4262
Isotropic polarizability alpha (Bohr^3): 64.01
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1185.6511
Zero-point vibrational energy (Hartree): 0.102818
Internal energy at 0 K (Hartree): -466.199914
Internal energy at 298.15 K (Hartree): -466.192164
Enthalpy at 298.15 K (Hartree): -466.19122
Free energy at 298.15 K (Hartree): -466.233558
Heat capacity at 298.15 K (cal/mol K): 27.433
Atomization energy at 0 K (kcal/mol): -1364.423566641
Atomization energy at 298.15 K (kcal/mol): -1372.001992834
Atomization enthalpy at 298.15 K (kcal/mol): -1379.705920827
Atomization free energy at 298.15 K (kcal/mol): -1268.167451095