Molecule SMILES: C#CCc1cc[nH]n1
Rotational constants A, B, C (GHz): 6.07107, 1.30056, 1.11984
Dipole moment mu (Debye): 2.299
Isotropic polarizability alpha (Bohr^3): 68.03
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1011.9326
Zero-point vibrational energy (Hartree): 0.108264
Internal energy at 0 K (Hartree): -341.571974
Internal energy at 298.15 K (Hartree): -341.564767
Enthalpy at 298.15 K (Hartree): -341.563822
Free energy at 298.15 K (Hartree): -341.604303
Heat capacity at 298.15 K (cal/mol K): 26.522
Atomization energy at 0 K (kcal/mol): -1457.064602838
Atomization energy at 298.15 K (kcal/mol): -1464.9856489451
Atomization enthalpy at 298.15 K (kcal/mol): -1472.689576938
Atomization free energy at 298.15 K (kcal/mol): -1363.6052949051