Molecule SMILES: CN(CC#C)C(=O)C#N
Rotational constants A, B, C (GHz): 3.38422, 0.98511, 0.85626
Dipole moment mu (Debye): 4.834
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): -0.0549
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1319.5473
Zero-point vibrational energy (Hartree): 0.110275
Internal energy at 0 K (Hartree): -416.798443
Internal energy at 298.15 K (Hartree): -416.788812
Enthalpy at 298.15 K (Hartree): -416.787868
Free energy at 298.15 K (Hartree): -416.833816
Heat capacity at 298.15 K (cal/mol K): 33.077
Atomization energy at 0 K (kcal/mol): -1558.6520348481
Atomization energy at 298.15 K (kcal/mol): -1565.9405518831
Atomization enthalpy at 298.15 K (kcal/mol): -1574.237475881
Atomization free energy at 298.15 K (kcal/mol): -1457.719722234