Molecule SMILES: C#CC1C2OC2C1C#C
Rotational constants A, B, C (GHz): 1.9717, 1.9363, 1.20124
Dipole moment mu (Debye): 2.0228
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1038.6221
Zero-point vibrational energy (Hartree): 0.109742
Internal energy at 0 K (Hartree): -383.371088
Internal energy at 298.15 K (Hartree): -383.362845
Enthalpy at 298.15 K (Hartree): -383.361901
Free energy at 298.15 K (Hartree): -383.403991
Heat capacity at 298.15 K (cal/mol K): 31.193
Atomization energy at 0 K (kcal/mol): -1588.033888755
Atomization energy at 298.15 K (kcal/mol): -1596.1946433
Atomization enthalpy at 298.15 K (kcal/mol): -1604.491567298
Atomization free energy at 298.15 K (kcal/mol): -1486.1678427491