Molecule SMILES: O=C1C(NC1C#N)C#C
Rotational constants A, B, C (GHz): 3.88137, 1.05543, 0.89523
Dipole moment mu (Debye): 5.1192
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): -0.0622
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1220.8633
Zero-point vibrational energy (Hartree): 0.087525
Internal energy at 0 K (Hartree): -415.562593
Internal energy at 298.15 K (Hartree): -415.554244
Enthalpy at 298.15 K (Hartree): -415.5533
Free energy at 298.15 K (Hartree): -415.596311
Heat capacity at 298.15 K (cal/mol K): 29.659
Atomization energy at 0 K (kcal/mol): -1410.996657112
Atomization energy at 298.15 K (kcal/mol): -1417.312535197
Atomization enthalpy at 298.15 K (kcal/mol): -1424.423467185
Atomization free energy at 298.15 K (kcal/mol): -1322.3967788751