Molecule SMILES: CC#Cc1ncc(o1)C
Rotational constants A, B, C (GHz): 5.59317, 0.78471, 0.69412
Dipole moment mu (Debye): 1.8341
Isotropic polarizability alpha (Bohr^3): 89.49
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 1620.5342
Zero-point vibrational energy (Hartree): 0.123337
Internal energy at 0 K (Hartree): -400.77187
Internal energy at 298.15 K (Hartree): -400.762772
Enthalpy at 298.15 K (Hartree): -400.761828
Free energy at 298.15 K (Hartree): -400.808538
Heat capacity at 298.15 K (cal/mol K): 31.181
Atomization energy at 0 K (kcal/mol): -1690.581409535
Atomization energy at 298.15 K (kcal/mol): -1699.09356912
Atomization enthalpy at 298.15 K (kcal/mol): -1707.983489123
Atomization free energy at 298.15 K (kcal/mol): -1584.084347109