Molecule SMILES: CC#Cc1cc(c[nH]1)C
Rotational constants A, B, C (GHz): 6.22966, 0.72059, 0.65111
Dipole moment mu (Debye): 1.5892
Isotropic polarizability alpha (Bohr^3): 97.73
HOMO energy (Hartree): -0.1876
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 1741.2375
Zero-point vibrational energy (Hartree): 0.147336
Internal energy at 0 K (Hartree): -364.842396
Internal energy at 298.15 K (Hartree): -364.83276
Enthalpy at 298.15 K (Hartree): -364.831816
Free energy at 298.15 K (Hartree): -364.878707
Heat capacity at 298.15 K (cal/mol K): 33.948
Atomization energy at 0 K (kcal/mol): -1871.1703421181
Atomization energy at 298.15 K (kcal/mol): -1881.1226348581
Atomization enthalpy at 298.15 K (kcal/mol): -1891.198546871
Atomization free energy at 298.15 K (kcal/mol): -1751.3343208791