Molecule SMILES: CC#Cc1ccco1
Rotational constants A, B, C (GHz): 8.77427, 1.01743, 0.91693
Dipole moment mu (Debye): 0.6215
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 1229.2443
Zero-point vibrational energy (Hartree): 0.107193
Internal energy at 0 K (Hartree): -345.414833
Internal energy at 298.15 K (Hartree): -345.407236
Enthalpy at 298.15 K (Hartree): -345.406292
Free energy at 298.15 K (Hartree): -345.448811
Heat capacity at 298.15 K (cal/mol K): 26.457
Atomization energy at 0 K (kcal/mol): -1519.332320908
Atomization energy at 298.15 K (kcal/mol): -1527.0092660141
Atomization enthalpy at 298.15 K (kcal/mol): -1534.713821516
Atomization free energy at 298.15 K (kcal/mol): -1427.267965482