Molecule SMILES: N=CN1CC2(CO2)C1=N
Rotational constants A, B, C (GHz): 3.93463, 1.1618, 0.96035
Dipole moment mu (Debye): 4.6598
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1195.8035
Zero-point vibrational energy (Hartree): 0.124513
Internal energy at 0 K (Hartree): -434.032804
Internal energy at 298.15 K (Hartree): -434.0246
Enthalpy at 298.15 K (Hartree): -434.023656
Free energy at 298.15 K (Hartree): -434.06598
Heat capacity at 298.15 K (cal/mol K): 29.826
Atomization energy at 0 K (kcal/mol): -1556.768880339
Atomization energy at 298.15 K (kcal/mol): -1565.8407779521
Atomization enthalpy at 298.15 K (kcal/mol): -1574.730697955
Atomization free energy at 298.15 K (kcal/mol): -1447.464342647