Molecule SMILES: C#CC1(OCCO1)C#C
Rotational constants A, B, C (GHz): 2.18586, 1.68712, 1.22598
Dipole moment mu (Debye): 1.3261
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1053.5104
Zero-point vibrational energy (Hartree): 0.10962
Internal energy at 0 K (Hartree): -420.536159
Internal energy at 298.15 K (Hartree): -420.527524
Enthalpy at 298.15 K (Hartree): -420.526579
Free energy at 298.15 K (Hartree): -420.569968
Heat capacity at 298.15 K (cal/mol K): 31.731
Atomization energy at 0 K (kcal/mol): -1554.9415741311
Atomization energy at 298.15 K (kcal/mol): -1562.8557176391
Atomization enthalpy at 298.15 K (kcal/mol): -1571.1520141281
Atomization free energy at 298.15 K (kcal/mol): -1453.388027607