Molecule SMILES: CC1OC1CC#CC#C
Rotational constants A, B, C (GHz): 6.78118, 0.57176, 0.5498
Dipole moment mu (Debye): 2.4148
Isotropic polarizability alpha (Bohr^3): 92.02
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1969.7022
Zero-point vibrational energy (Hartree): 0.13263
Internal energy at 0 K (Hartree): -384.618206
Internal energy at 298.15 K (Hartree): -384.60848
Enthalpy at 298.15 K (Hartree): -384.607535
Free energy at 298.15 K (Hartree): -384.65386
Heat capacity at 298.15 K (cal/mol K): 34.646
Atomization energy at 0 K (kcal/mol): -1742.760037903
Atomization energy at 298.15 K (kcal/mol): -1751.767302089
Atomization enthalpy at 298.15 K (kcal/mol): -1761.249590588
Atomization free energy at 298.15 K (kcal/mol): -1629.249307384