Molecule SMILES: CC#Cc1cc[nH]n1
Rotational constants A, B, C (GHz): 8.91276, 1.00602, 0.90911
Dipole moment mu (Debye): 1.8433
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1233.5156
Zero-point vibrational energy (Hartree): 0.108502
Internal energy at 0 K (Hartree): -341.586904
Internal energy at 298.15 K (Hartree): -341.579277
Enthalpy at 298.15 K (Hartree): -341.578332
Free energy at 298.15 K (Hartree): -341.621764
Heat capacity at 298.15 K (cal/mol K): 26.48
Atomization energy at 0 K (kcal/mol): -1466.433312208
Atomization energy at 298.15 K (kcal/mol): -1474.090804535
Atomization enthalpy at 298.15 K (kcal/mol): -1481.794732528
Atomization free energy at 298.15 K (kcal/mol): -1374.562229554