Molecule SMILES: CC#CCc1ccc[nH]1
Rotational constants A, B, C (GHz): 4.53338, 0.8173, 0.70954
Dipole moment mu (Debye): 2.1932
Isotropic polarizability alpha (Bohr^3): 86.99
HOMO energy (Hartree): -0.1946
LUMO energy (Hartree): 0.0486
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1592.5653
Zero-point vibrational energy (Hartree): 0.148024
Internal energy at 0 K (Hartree): -364.829375
Internal energy at 298.15 K (Hartree): -364.820142
Enthalpy at 298.15 K (Hartree): -364.819198
Free energy at 298.15 K (Hartree): -364.865496
Heat capacity at 298.15 K (cal/mol K): 32.787
Atomization energy at 0 K (kcal/mol): -1862.9995474291
Atomization energy at 298.15 K (kcal/mol): -1873.2047262961
Atomization enthalpy at 298.15 K (kcal/mol): -1883.280638309
Atomization free energy at 298.15 K (kcal/mol): -1743.0442994801