Molecule SMILES: C#CCN=c1[nH]cn[nH]1
Rotational constants A, B, C (GHz): 3.6804, 1.18857, 0.95837
Dipole moment mu (Debye): 1.6684
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.1998
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1177.9553
Zero-point vibrational energy (Hartree): 0.11322
Internal energy at 0 K (Hartree): -412.95409
Internal energy at 298.15 K (Hartree): -412.945802
Enthalpy at 298.15 K (Hartree): -412.944857
Free energy at 298.15 K (Hartree): -412.987302
Heat capacity at 298.15 K (cal/mol K): 30.49
Atomization energy at 0 K (kcal/mol): -1495.446818332
Atomization energy at 298.15 K (kcal/mol): -1503.5774524451
Atomization enthalpy at 298.15 K (kcal/mol): -1511.873748934
Atomization free energy at 298.15 K (kcal/mol): -1392.798268603