Molecule SMILES: CC1(CC#C)OC1C#C
Rotational constants A, B, C (GHz): 5.01788, 0.86587, 0.82075
Dipole moment mu (Debye): 1.8607
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1398.5026
Zero-point vibrational energy (Hartree): 0.131261
Internal energy at 0 K (Hartree): -384.604269
Internal energy at 298.15 K (Hartree): -384.594538
Enthalpy at 298.15 K (Hartree): -384.593593
Free energy at 298.15 K (Hartree): -384.638881
Heat capacity at 298.15 K (cal/mol K): 35.76
Atomization energy at 0 K (kcal/mol): -1734.01444497
Atomization energy at 298.15 K (kcal/mol): -1743.0185716111
Atomization enthalpy at 298.15 K (kcal/mol): -1752.50086011
Atomization free energy at 298.15 K (kcal/mol): -1619.8498500731