Molecule SMILES: CC#Cc1c(onn1)C
Rotational constants A, B, C (GHz): 3.50472, 0.97128, 0.7678
Dipole moment mu (Debye): 4.5288
Isotropic polarizability alpha (Bohr^3): 81.47
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 1439.7592
Zero-point vibrational energy (Hartree): 0.110324
Internal energy at 0 K (Hartree): -416.779278
Internal energy at 298.15 K (Hartree): -416.770144
Enthalpy at 298.15 K (Hartree): -416.769199
Free energy at 298.15 K (Hartree): -416.815732
Heat capacity at 298.15 K (cal/mol K): 31.019
Atomization energy at 0 K (kcal/mol): -1546.625824863
Atomization energy at 298.15 K (kcal/mol): -1554.2262138711
Atomization enthalpy at 298.15 K (kcal/mol): -1562.5225103601
Atomization free energy at 298.15 K (kcal/mol): -1446.3718494781