Molecule SMILES: OC1CC1N1C=NN=N1
Rotational constants A, B, C (GHz): 4.02297, 1.20668, 1.06605
Dipole moment mu (Debye): 5.7971
Isotropic polarizability alpha (Bohr^3): 66.93
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1101.2952
Zero-point vibrational energy (Hartree): 0.11362
Internal energy at 0 K (Hartree): -450.077176
Internal energy at 298.15 K (Hartree): -450.069752
Enthalpy at 298.15 K (Hartree): -450.068808
Free energy at 298.15 K (Hartree): -450.10989
Heat capacity at 298.15 K (cal/mol K): 27.469
Atomization energy at 0 K (kcal/mol): -1436.0085383431
Atomization energy at 298.15 K (kcal/mol): -1444.680712723
Atomization enthalpy at 298.15 K (kcal/mol): -1452.977636721
Atomization free energy at 298.15 K (kcal/mol): -1332.79146546