Molecule SMILES: CN1C(C#C)C1C(N)=O
Rotational constants A, B, C (GHz): 2.28715, 1.39661, 1.17966
Dipole moment mu (Debye): 2.8828
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1130.5887
Zero-point vibrational energy (Hartree): 0.133545
Internal energy at 0 K (Hartree): -417.968597
Internal energy at 298.15 K (Hartree): -417.958843
Enthalpy at 298.15 K (Hartree): -417.957899
Free energy at 298.15 K (Hartree): -418.003323
Heat capacity at 298.15 K (cal/mol K): 35.272
Atomization energy at 0 K (kcal/mol): -1665.08258132
Atomization energy at 298.15 K (kcal/mol): -1674.0710202361
Atomization enthalpy at 298.15 K (kcal/mol): -1683.553936244
Atomization free energy at 298.15 K (kcal/mol): -1550.3733086111