Molecule SMILES: Cc1cc[nH]c1CC#C
Rotational constants A, B, C (GHz): 3.06337, 1.1928, 0.87843
Dipole moment mu (Debye): 1.1785
Isotropic polarizability alpha (Bohr^3): 85.01
HOMO energy (Hartree): -0.1941
LUMO energy (Hartree): 0.0452
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1304.2893
Zero-point vibrational energy (Hartree): 0.147021
Internal energy at 0 K (Hartree): -364.822597
Internal energy at 298.15 K (Hartree): -364.813406
Enthalpy at 298.15 K (Hartree): -364.812462
Free energy at 298.15 K (Hartree): -364.857412
Heat capacity at 298.15 K (cal/mol K): 33.819
Atomization energy at 0 K (kcal/mol): -1858.746291427
Atomization energy at 298.15 K (kcal/mol): -1868.9778256721
Atomization enthalpy at 298.15 K (kcal/mol): -1879.053737685
Atomization free energy at 298.15 K (kcal/mol): -1737.9715167241