Molecule SMILES: CC#Cc1c(c[nH]n1)C
Rotational constants A, B, C (GHz): 3.38414, 0.99014, 0.77337
Dipole moment mu (Debye): 1.9237
Isotropic polarizability alpha (Bohr^3): 88.06
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1462.9057
Zero-point vibrational energy (Hartree): 0.135977
Internal energy at 0 K (Hartree): -380.881583
Internal energy at 298.15 K (Hartree): -380.872135
Enthalpy at 298.15 K (Hartree): -380.871191
Free energy at 298.15 K (Hartree): -380.918606
Heat capacity at 298.15 K (cal/mol K): 32.564
Atomization energy at 0 K (kcal/mol): -1747.156365957
Atomization energy at 298.15 K (kcal/mol): -1756.3374501361
Atomization enthalpy at 298.15 K (kcal/mol): -1765.820366144
Atomization free energy at 298.15 K (kcal/mol): -1634.1445050931