Molecule SMILES: C#CC#Cc1c[nH]nn1
Rotational constants A, B, C (GHz): 9.85242, 0.67894, 0.63517
Dipole moment mu (Debye): 4.4236
Isotropic polarizability alpha (Bohr^3): 90.8
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.1912
Electronic spatial extent r2 (Bohr^2): 1611.3537
Zero-point vibrational energy (Hartree): 0.078309
Internal energy at 0 K (Hartree): -394.47485
Internal energy at 298.15 K (Hartree): -394.467386
Enthalpy at 298.15 K (Hartree): -394.466442
Free energy at 298.15 K (Hartree): -394.507368
Heat capacity at 298.15 K (cal/mol K): 27.24
Atomization energy at 0 K (kcal/mol): -1344.0088163441
Atomization energy at 298.15 K (kcal/mol): -1349.9914871501
Atomization enthalpy at 298.15 K (kcal/mol): -1356.509423133
Atomization free energy at 298.15 K (kcal/mol): -1261.2893249461