Molecule SMILES: OCC1C(O)C1(O)C#C
Rotational constants A, B, C (GHz): 3.04584, 1.06913, 0.99646
Dipole moment mu (Debye): 3.347
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1239.4842
Zero-point vibrational energy (Hartree): 0.133043
Internal energy at 0 K (Hartree): -458.891941
Internal energy at 298.15 K (Hartree): -458.882407
Enthalpy at 298.15 K (Hartree): -458.881463
Free energy at 298.15 K (Hartree): -458.926002
Heat capacity at 298.15 K (cal/mol K): 35.752
Atomization energy at 0 K (kcal/mol): -1641.1795084921
Atomization energy at 298.15 K (kcal/mol): -1650.305999388
Atomization enthalpy at 298.15 K (kcal/mol): -1659.7889153961
Atomization free energy at 298.15 K (kcal/mol): -1526.157108792