Molecule SMILES: CC(=O)n1nc(nn1)N
Rotational constants A, B, C (GHz): 4.46616, 1.15317, 0.92232
Dipole moment mu (Debye): 1.7187
Isotropic polarizability alpha (Bohr^3): 68.16
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0686
HOMO-LUMO gap (Hartree): 0.1794
Electronic spatial extent r2 (Bohr^2): 1192.2482
Zero-point vibrational energy (Hartree): 0.101021
Internal energy at 0 K (Hartree): -466.19765
Internal energy at 298.15 K (Hartree): -466.189449
Enthalpy at 298.15 K (Hartree): -466.188505
Free energy at 298.15 K (Hartree): -466.230876
Heat capacity at 298.15 K (cal/mol K): 29.285
Atomization energy at 0 K (kcal/mol): -1363.002886265
Atomization energy at 298.15 K (kcal/mol): -1370.298305899
Atomization enthalpy at 298.15 K (kcal/mol): -1378.0022338921
Atomization free energy at 298.15 K (kcal/mol): -1266.484471957