Molecule SMILES: NC(=O)CC(C#C)C#N
Rotational constants A, B, C (GHz): 2.52936, 1.05573, 0.86892
Dipole moment mu (Debye): 4.9011
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1328.432
Zero-point vibrational energy (Hartree): 0.110497
Internal energy at 0 K (Hartree): -416.816824
Internal energy at 298.15 K (Hartree): -416.807149
Enthalpy at 298.15 K (Hartree): -416.806205
Free energy at 298.15 K (Hartree): -416.852417
Heat capacity at 298.15 K (cal/mol K): 33.919
Atomization energy at 0 K (kcal/mol): -1570.186277777
Atomization energy at 298.15 K (kcal/mol): -1577.447184416
Atomization enthalpy at 298.15 K (kcal/mol): -1585.744108414
Atomization free energy at 298.15 K (kcal/mol): -1469.392017143