Molecule SMILES: C#Cc1ccccc1
Rotational constants A, B, C (GHz): 5.70532, 1.53375, 1.2088
Dipole moment mu (Debye): 0.6398
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 942.2448
Zero-point vibrational energy (Hartree): 0.109052
Internal energy at 0 K (Hartree): -308.307402
Internal energy at 298.15 K (Hartree): -308.300904
Enthalpy at 298.15 K (Hartree): -308.29996
Free energy at 298.15 K (Hartree): -308.337862
Heat capacity at 298.15 K (cal/mol K): 25.463
Atomization energy at 0 K (kcal/mol): -1588.5942542921
Atomization energy at 298.15 K (kcal/mol): -1596.9614592981
Atomization enthalpy at 298.15 K (kcal/mol): -1604.6660148
Atomization free energy at 298.15 K (kcal/mol): -1494.578345876