Molecule SMILES: OCC1(OCC1O)C#C
Rotational constants A, B, C (GHz): 1.99954, 1.45444, 1.22047
Dipole moment mu (Debye): 2.9634
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1121.2029
Zero-point vibrational energy (Hartree): 0.13326
Internal energy at 0 K (Hartree): -458.891786
Internal energy at 298.15 K (Hartree): -458.882411
Enthalpy at 298.15 K (Hartree): -458.881466
Free energy at 298.15 K (Hartree): -458.926015
Heat capacity at 298.15 K (cal/mol K): 34.449
Atomization energy at 0 K (kcal/mol): -1641.0822445971
Atomization energy at 298.15 K (kcal/mol): -1650.308509424
Atomization enthalpy at 298.15 K (kcal/mol): -1659.790797923
Atomization free energy at 298.15 K (kcal/mol): -1526.165266409