Molecule SMILES: Cc1coc(c1C)C#C
Rotational constants A, B, C (GHz): 3.25023, 1.26654, 0.92179
Dipole moment mu (Debye): 1.5732
Isotropic polarizability alpha (Bohr^3): 87.79
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 1246.0497
Zero-point vibrational energy (Hartree): 0.134067
Internal energy at 0 K (Hartree): -384.703855
Internal energy at 298.15 K (Hartree): -384.694724
Enthalpy at 298.15 K (Hartree): -384.69378
Free energy at 298.15 K (Hartree): -384.737511
Heat capacity at 298.15 K (cal/mol K): 33.523
Atomization energy at 0 K (kcal/mol): -1796.505556244
Atomization energy at 298.15 K (kcal/mol): -1805.886188285
Atomization enthalpy at 298.15 K (kcal/mol): -1815.369104293
Atomization free energy at 298.15 K (kcal/mol): -1681.741062743