Molecule SMILES: CC#Cc1cc([nH]n1)C
Rotational constants A, B, C (GHz): 6.5305, 0.72669, 0.6593
Dipole moment mu (Debye): 2.3849
Isotropic polarizability alpha (Bohr^3): 90.24
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1706.7389
Zero-point vibrational energy (Hartree): 0.135941
Internal energy at 0 K (Hartree): -380.883521
Internal energy at 298.15 K (Hartree): -380.874049
Enthalpy at 298.15 K (Hartree): -380.873105
Free energy at 298.15 K (Hartree): -380.920674
Heat capacity at 298.15 K (cal/mol K): 32.543
Atomization energy at 0 K (kcal/mol): -1748.372478399
Atomization energy at 298.15 K (kcal/mol): -1757.5385023621
Atomization enthalpy at 298.15 K (kcal/mol): -1767.02141837
Atomization free energy at 298.15 K (kcal/mol): -1635.4421937051