Molecule SMILES: OC1=NNC(=N1)C1CN1
Rotational constants A, B, C (GHz): 4.28607, 1.09008, 0.92648
Dipole moment mu (Debye): 2.1425
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1209.8467
Zero-point vibrational energy (Hartree): 0.11579
Internal energy at 0 K (Hartree): -450.127905
Internal energy at 298.15 K (Hartree): -450.120397
Enthalpy at 298.15 K (Hartree): -450.119452
Free energy at 298.15 K (Hartree): -450.160489
Heat capacity at 298.15 K (cal/mol K): 27.924
Atomization energy at 0 K (kcal/mol): -1467.841442404
Atomization energy at 298.15 K (kcal/mol): -1476.460906028
Atomization enthalpy at 298.15 K (kcal/mol): -1484.757202517
Atomization free energy at 298.15 K (kcal/mol): -1364.542793351