Molecule SMILES: CC#Cc1c[nH]c(n1)C
Rotational constants A, B, C (GHz): 5.90195, 0.74833, 0.66968
Dipole moment mu (Debye): 3.3667
Isotropic polarizability alpha (Bohr^3): 90.57
HOMO energy (Hartree): -0.199
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1682.6949
Zero-point vibrational energy (Hartree): 0.135786
Internal energy at 0 K (Hartree): -380.902893
Internal energy at 298.15 K (Hartree): -380.893468
Enthalpy at 298.15 K (Hartree): -380.892523
Free energy at 298.15 K (Hartree): -380.939394
Heat capacity at 298.15 K (cal/mol K): 32.705
Atomization energy at 0 K (kcal/mol): -1760.528582747
Atomization energy at 298.15 K (kcal/mol): -1769.724099633
Atomization enthalpy at 298.15 K (kcal/mol): -1779.206388132
Atomization free energy at 298.15 K (kcal/mol): -1647.1891621851