Molecule SMILES: C#CC1(COC1)C#C
Rotational constants A, B, C (GHz): 2.3711, 2.23286, 1.38264
Dipole moment mu (Debye): 1.1094
Isotropic polarizability alpha (Bohr^3): 69.07
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 901.3839
Zero-point vibrational energy (Hartree): 0.104412
Internal energy at 0 K (Hartree): -345.301028
Internal energy at 298.15 K (Hartree): -345.292958
Enthalpy at 298.15 K (Hartree): -345.292013
Free energy at 298.15 K (Hartree): -345.334131
Heat capacity at 298.15 K (cal/mol K): 29.115
Atomization energy at 0 K (kcal/mol): -1447.918659163
Atomization energy at 298.15 K (kcal/mol): -1455.2987925121
Atomization enthalpy at 298.15 K (kcal/mol): -1463.002720505
Atomization free energy at 298.15 K (kcal/mol): -1355.3052333621