Molecule SMILES: CC#Cc1c(n[nH]n1)C
Rotational constants A, B, C (GHz): 3.50705, 0.98213, 0.77465
Dipole moment mu (Debye): 1.0098
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1443.5008
Zero-point vibrational energy (Hartree): 0.12447
Internal energy at 0 K (Hartree): -396.92658
Internal energy at 298.15 K (Hartree): -396.917338
Enthalpy at 298.15 K (Hartree): -396.916394
Free energy at 298.15 K (Hartree): -396.964127
Heat capacity at 298.15 K (cal/mol K): 31.316
Atomization energy at 0 K (kcal/mol): -1626.788217086
Atomization energy at 298.15 K (kcal/mol): -1635.209387866
Atomization enthalpy at 298.15 K (kcal/mol): -1644.0993078691
Atomization free energy at 298.15 K (kcal/mol): -1520.4825449051