Molecule SMILES: CN1C(C#C)C1(C)C#N
Rotational constants A, B, C (GHz): 2.69971, 1.19168, 1.07637
Dipole moment mu (Debye): 4.7937
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1191.5574
Zero-point vibrational energy (Hartree): 0.132671
Internal energy at 0 K (Hartree): -380.818698
Internal energy at 298.15 K (Hartree): -380.808917
Enthalpy at 298.15 K (Hartree): -380.807972
Free energy at 298.15 K (Hartree): -380.853017
Heat capacity at 298.15 K (cal/mol K): 35.278
Atomization energy at 0 K (kcal/mol): -1707.695462492
Atomization energy at 298.15 K (kcal/mol): -1716.6675861741
Atomization enthalpy at 298.15 K (kcal/mol): -1726.149874673
Atomization free energy at 298.15 K (kcal/mol): -1592.9868172921