Molecule SMILES: CCc1coc(n1)C#C
Rotational constants A, B, C (GHz): 6.45667, 0.87005, 0.77404
Dipole moment mu (Debye): 1.3521
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 1442.4167
Zero-point vibrational energy (Hartree): 0.123521
Internal energy at 0 K (Hartree): -400.755344
Internal energy at 298.15 K (Hartree): -400.746848
Enthalpy at 298.15 K (Hartree): -400.745903
Free energy at 298.15 K (Hartree): -400.788924
Heat capacity at 298.15 K (cal/mol K): 31.054
Atomization energy at 0 K (kcal/mol): -1680.211195801
Atomization energy at 298.15 K (kcal/mol): -1689.101115804
Atomization enthalpy at 298.15 K (kcal/mol): -1697.990408298
Atomization free energy at 298.15 K (kcal/mol): -1571.776385583