Molecule SMILES: NC1(C#N)C2NC1C2O
Rotational constants A, B, C (GHz): 2.3104, 1.97732, 1.21879
Dipole moment mu (Debye): 4.5817
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 991.9672
Zero-point vibrational energy (Hartree): 0.124832
Internal energy at 0 K (Hartree): -433.986622
Internal energy at 298.15 K (Hartree): -433.978584
Enthalpy at 298.15 K (Hartree): -433.97764
Free energy at 298.15 K (Hartree): -434.018761
Heat capacity at 298.15 K (cal/mol K): 31.184
Atomization energy at 0 K (kcal/mol): -1527.789259701
Atomization energy at 298.15 K (kcal/mol): -1536.965323808
Atomization enthalpy at 298.15 K (kcal/mol): -1545.855243811
Atomization free energy at 298.15 K (kcal/mol): -1417.833995176