Molecule SMILES: CC#CCc1cn[nH]n1
Rotational constants A, B, C (GHz): 5.01948, 0.78599, 0.68844
Dipole moment mu (Debye): 0.6694
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1584.5432
Zero-point vibrational energy (Hartree): 0.125186
Internal energy at 0 K (Hartree): -396.913223
Internal energy at 298.15 K (Hartree): -396.904293
Enthalpy at 298.15 K (Hartree): -396.903349
Free energy at 298.15 K (Hartree): -396.950741
Heat capacity at 298.15 K (cal/mol K): 30.233
Atomization energy at 0 K (kcal/mol): -1618.4065793731
Atomization energy at 298.15 K (kcal/mol): -1627.023532961
Atomization enthalpy at 298.15 K (kcal/mol): -1635.913452964
Atomization free energy at 298.15 K (kcal/mol): -1512.0827094311