Molecule SMILES: OCC1CC(CO1)C#C
Rotational constants A, B, C (GHz): 4.99347, 0.84522, 0.7694
Dipole moment mu (Debye): 2.0572
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0442
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1464.1687
Zero-point vibrational energy (Hartree): 0.158935
Internal energy at 0 K (Hartree): -422.993752
Internal energy at 298.15 K (Hartree): -422.984635
Enthalpy at 298.15 K (Hartree): -422.983691
Free energy at 298.15 K (Hartree): -423.028532
Heat capacity at 298.15 K (cal/mol K): 33.747
Atomization energy at 0 K (kcal/mol): -1841.40006014
Atomization energy at 298.15 K (kcal/mol): -1852.5659552861
Atomization enthalpy at 298.15 K (kcal/mol): -1863.234863304
Atomization free energy at 298.15 K (kcal/mol): -1713.713901311