Molecule SMILES: OC1CC1C1=CN=NN1
Rotational constants A, B, C (GHz): 3.95479, 1.18294, 1.01232
Dipole moment mu (Debye): 5.407
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1148.176
Zero-point vibrational energy (Hartree): 0.126374
Internal energy at 0 K (Hartree): -434.046828
Internal energy at 298.15 K (Hartree): -434.039351
Enthalpy at 298.15 K (Hartree): -434.038406
Free energy at 298.15 K (Hartree): -434.07913
Heat capacity at 298.15 K (cal/mol K): 28.544
Atomization energy at 0 K (kcal/mol): -1565.5690665551
Atomization energy at 298.15 K (kcal/mol): -1575.097163211
Atomization enthalpy at 298.15 K (kcal/mol): -1583.986455705
Atomization free energy at 298.15 K (kcal/mol): -1455.7160859971