Molecule SMILES: CC#CC1(CN1C)C#N
Rotational constants A, B, C (GHz): 2.02483, 1.22274, 0.86372
Dipole moment mu (Debye): 5.3252
Isotropic polarizability alpha (Bohr^3): 84.36
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1385.4882
Zero-point vibrational energy (Hartree): 0.133335
Internal energy at 0 K (Hartree): -380.825228
Internal energy at 298.15 K (Hartree): -380.815237
Enthalpy at 298.15 K (Hartree): -380.814293
Free energy at 298.15 K (Hartree): -380.861304
Heat capacity at 298.15 K (cal/mol K): 34.553
Atomization energy at 0 K (kcal/mol): -1711.793096262
Atomization energy at 298.15 K (kcal/mol): -1720.6334430541
Atomization enthalpy at 298.15 K (kcal/mol): -1730.116359062
Atomization free energy at 298.15 K (kcal/mol): -1598.1869843751