Molecule SMILES: OC1CC1N1N=CN=N1
Rotational constants A, B, C (GHz): 3.97168, 1.28455, 1.10997
Dipole moment mu (Debye): 2.6679
Isotropic polarizability alpha (Bohr^3): 68.47
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1068.0749
Zero-point vibrational energy (Hartree): 0.11425
Internal energy at 0 K (Hartree): -450.083749
Internal energy at 298.15 K (Hartree): -450.076572
Enthalpy at 298.15 K (Hartree): -450.075628
Free energy at 298.15 K (Hartree): -450.115991
Heat capacity at 298.15 K (cal/mol K): 26.946
Atomization energy at 0 K (kcal/mol): -1440.133155
Atomization energy at 298.15 K (kcal/mol): -1448.960324103
Atomization enthalpy at 298.15 K (kcal/mol): -1457.2572481011
Atomization free energy at 298.15 K (kcal/mol): -1336.6198978691