Molecule SMILES: CC(=O)N1N=CNC1=N
Rotational constants A, B, C (GHz): 2.82805, 1.63825, 1.04398
Dipole moment mu (Debye): 5.9753
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1078.1746
Zero-point vibrational energy (Hartree): 0.112819
Internal energy at 0 K (Hartree): -450.160646
Internal energy at 298.15 K (Hartree): -450.152371
Enthalpy at 298.15 K (Hartree): -450.151427
Free energy at 298.15 K (Hartree): -450.193852
Heat capacity at 298.15 K (cal/mol K): 30.051
Atomization energy at 0 K (kcal/mol): -1488.386714573
Atomization energy at 298.15 K (kcal/mol): -1496.524878794
Atomization enthalpy at 298.15 K (kcal/mol): -1504.821802792
Atomization free energy at 298.15 K (kcal/mol): -1385.4783761181