Molecule SMILES: CC#CC1OCCO1
Rotational constants A, B, C (GHz): 4.45378, 1.17044, 1.14088
Dipole moment mu (Debye): 1.9363
Isotropic polarizability alpha (Bohr^3): 68.21
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0418
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1124.641
Zero-point vibrational energy (Hartree): 0.12994
Internal energy at 0 K (Hartree): -383.708654
Internal energy at 298.15 K (Hartree): -383.700163
Enthalpy at 298.15 K (Hartree): -383.699218
Free energy at 298.15 K (Hartree): -383.74464
Heat capacity at 298.15 K (cal/mol K): 28.144
Atomization energy at 0 K (kcal/mol): -1566.6891701201
Atomization energy at 298.15 K (kcal/mol): -1575.581600159
Atomization enthalpy at 298.15 K (kcal/mol): -1584.471520162
Atomization free energy at 298.15 K (kcal/mol): -1462.257867322