Molecule SMILES: CNC(C#C)C(=O)C#N
Rotational constants A, B, C (GHz): 2.42962, 1.18818, 0.92526
Dipole moment mu (Debye): 3.7098
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0946
HOMO-LUMO gap (Hartree): 0.1567
Electronic spatial extent r2 (Bohr^2): 1269.0741
Zero-point vibrational energy (Hartree): 0.109548
Internal energy at 0 K (Hartree): -416.768502
Internal energy at 298.15 K (Hartree): -416.758676
Enthalpy at 298.15 K (Hartree): -416.757732
Free energy at 298.15 K (Hartree): -416.803964
Heat capacity at 298.15 K (cal/mol K): 33.682
Atomization energy at 0 K (kcal/mol): -1539.8637878791
Atomization energy at 298.15 K (kcal/mol): -1547.029940659
Atomization enthalpy at 298.15 K (kcal/mol): -1555.326864657
Atomization free energy at 298.15 K (kcal/mol): -1438.987323566