Molecule SMILES: c1c(nc([nH]1)NC=O)N
Rotational constants A, B, C (GHz): 5.58144, 0.99238, 0.84346
Dipole moment mu (Debye): 1.431
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.1803
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.1723
Electronic spatial extent r2 (Bohr^2): 1283.2659
Zero-point vibrational energy (Hartree): 0.115275
Internal energy at 0 K (Hartree): -450.195078
Internal energy at 298.15 K (Hartree): -450.187051
Enthalpy at 298.15 K (Hartree): -450.186107
Free energy at 298.15 K (Hartree): -450.227686
Heat capacity at 298.15 K (cal/mol K): 30.013
Atomization energy at 0 K (kcal/mol): -1509.993104461
Atomization energy at 298.15 K (kcal/mol): -1518.286890914
Atomization enthalpy at 298.15 K (kcal/mol): -1526.583814912
Atomization free energy at 298.15 K (kcal/mol): -1406.709515624