Molecule SMILES: NC(=O)C(CC#N)C#C
Rotational constants A, B, C (GHz): 2.44182, 1.18596, 0.82532
Dipole moment mu (Debye): 5.2657
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1305.8894
Zero-point vibrational energy (Hartree): 0.110719
Internal energy at 0 K (Hartree): -416.82304
Internal energy at 298.15 K (Hartree): -416.813533
Enthalpy at 298.15 K (Hartree): -416.812588
Free energy at 298.15 K (Hartree): -416.858246
Heat capacity at 298.15 K (cal/mol K): 33.733
Atomization energy at 0 K (kcal/mol): -1574.086873721
Atomization energy at 298.15 K (kcal/mol): -1581.453201872
Atomization enthalpy at 298.15 K (kcal/mol): -1589.749498361
Atomization free energy at 298.15 K (kcal/mol): -1473.049767104