Molecule SMILES: OCC1(CO1)C(O)C#C
Rotational constants A, B, C (GHz): 2.37885, 1.36961, 0.98931
Dipole moment mu (Debye): 0.3399
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1190.545
Zero-point vibrational energy (Hartree): 0.133192
Internal energy at 0 K (Hartree): -458.891324
Internal energy at 298.15 K (Hartree): -458.881987
Enthalpy at 298.15 K (Hartree): -458.881043
Free energy at 298.15 K (Hartree): -458.925436
Heat capacity at 298.15 K (cal/mol K): 34.779
Atomization energy at 0 K (kcal/mol): -1640.7923354391
Atomization energy at 298.15 K (kcal/mol): -1650.042445608
Atomization enthalpy at 298.15 K (kcal/mol): -1659.525361616
Atomization free energy at 298.15 K (kcal/mol): -1525.801938698