Molecule SMILES: c1ncn(n1)CC(=O)N
Rotational constants A, B, C (GHz): 4.50771, 1.05054, 0.92576
Dipole moment mu (Debye): 1.1358
Isotropic polarizability alpha (Bohr^3): 66.98
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1207.6429
Zero-point vibrational energy (Hartree): 0.115316
Internal energy at 0 K (Hartree): -450.181692
Internal energy at 298.15 K (Hartree): -450.17386
Enthalpy at 298.15 K (Hartree): -450.172916
Free energy at 298.15 K (Hartree): -450.21532
Heat capacity at 298.15 K (cal/mol K): 28.174
Atomization energy at 0 K (kcal/mol): -1501.593268987
Atomization energy at 298.15 K (kcal/mol): -1510.009419695
Atomization enthalpy at 298.15 K (kcal/mol): -1518.306343693
Atomization free energy at 298.15 K (kcal/mol): -1398.94973933