Molecule SMILES: CC#Cc1[nH]cc(n1)C
Rotational constants A, B, C (GHz): 5.9757, 0.75447, 0.67552
Dipole moment mu (Debye): 3.2971
Isotropic polarizability alpha (Bohr^3): 92.76
HOMO energy (Hartree): -0.2028
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1673.1123
Zero-point vibrational energy (Hartree): 0.135819
Internal energy at 0 K (Hartree): -380.902158
Internal energy at 298.15 K (Hartree): -380.892784
Enthalpy at 298.15 K (Hartree): -380.89184
Free energy at 298.15 K (Hartree): -380.938317
Heat capacity at 298.15 K (cal/mol K): 32.649
Atomization energy at 0 K (kcal/mol): -1760.067363632
Atomization energy at 298.15 K (kcal/mol): -1769.2948834771
Atomization enthalpy at 298.15 K (kcal/mol): -1778.777799485
Atomization free energy at 298.15 K (kcal/mol): -1646.513334992