Molecule SMILES: C1C=CC(=O)N1C(=N)N
Rotational constants A, B, C (GHz): 2.84339, 1.60455, 1.03505
Dipole moment mu (Debye): 3.816
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): -0.0508
HOMO-LUMO gap (Hartree): 0.174
Electronic spatial extent r2 (Bohr^2): 1089.4235
Zero-point vibrational energy (Hartree): 0.12643
Internal energy at 0 K (Hartree): -434.128615
Internal energy at 298.15 K (Hartree): -434.12077
Enthalpy at 298.15 K (Hartree): -434.119826
Free energy at 298.15 K (Hartree): -434.161099
Heat capacity at 298.15 K (cal/mol K): 30.131
Atomization energy at 0 K (kcal/mol): -1616.891145138
Atomization energy at 298.15 K (kcal/mol): -1626.188318482
Atomization enthalpy at 298.15 K (kcal/mol): -1635.078238485
Atomization free energy at 298.15 K (kcal/mol): -1507.152371218