Molecule SMILES: c1nnnn1CC(=O)N
Rotational constants A, B, C (GHz): 4.71324, 1.03915, 0.90205
Dipole moment mu (Debye): 7.5471
Isotropic polarizability alpha (Bohr^3): 63.17
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1213.6823
Zero-point vibrational energy (Hartree): 0.102074
Internal energy at 0 K (Hartree): -466.193794
Internal energy at 298.15 K (Hartree): -466.185777
Enthalpy at 298.15 K (Hartree): -466.184833
Free energy at 298.15 K (Hartree): -466.227895
Heat capacity at 298.15 K (cal/mol K): 27.981
Atomization energy at 0 K (kcal/mol): -1360.583211561
Atomization energy at 298.15 K (kcal/mol): -1367.994092851
Atomization enthalpy at 298.15 K (kcal/mol): -1375.6980208441
Atomization free energy at 298.15 K (kcal/mol): -1264.613867628