Molecule SMILES: O=CC1CNC(=N1)C#C
Rotational constants A, B, C (GHz): 4.37807, 0.97037, 0.87303
Dipole moment mu (Debye): 2.6783
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 1287.7396
Zero-point vibrational energy (Hartree): 0.111945
Internal energy at 0 K (Hartree): -416.790045
Internal energy at 298.15 K (Hartree): -416.781674
Enthalpy at 298.15 K (Hartree): -416.780729
Free energy at 298.15 K (Hartree): -416.823761
Heat capacity at 298.15 K (cal/mol K): 30.168
Atomization energy at 0 K (kcal/mol): -1553.3822142661
Atomization energy at 298.15 K (kcal/mol): -1561.4613926411
Atomization enthalpy at 298.15 K (kcal/mol): -1569.75768913
Atomization free energy at 298.15 K (kcal/mol): -1451.410119239