Molecule SMILES: CN1C(CC#N)C1C#C
Rotational constants A, B, C (GHz): 2.88694, 1.07478, 0.97631
Dipole moment mu (Debye): 3.809
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1253.9401
Zero-point vibrational energy (Hartree): 0.133863
Internal energy at 0 K (Hartree): -380.815815
Internal energy at 298.15 K (Hartree): -380.806401
Enthalpy at 298.15 K (Hartree): -380.805457
Free energy at 298.15 K (Hartree): -380.85042
Heat capacity at 298.15 K (cal/mol K): 33.89
Atomization energy at 0 K (kcal/mol): -1705.886354045
Atomization energy at 298.15 K (kcal/mol): -1715.08877353
Atomization enthalpy at 298.15 K (kcal/mol): -1724.571689538
Atomization free energy at 298.15 K (kcal/mol): -1591.357176419