Molecule SMILES: OCC1(COCO1)C#C
Rotational constants A, B, C (GHz): 2.21918, 1.51013, 1.18134
Dipole moment mu (Debye): 1.703
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1099.7765
Zero-point vibrational energy (Hartree): 0.134638
Internal energy at 0 K (Hartree): -458.913603
Internal energy at 298.15 K (Hartree): -458.904787
Enthalpy at 298.15 K (Hartree): -458.903843
Free energy at 298.15 K (Hartree): -458.947455
Heat capacity at 298.15 K (cal/mol K): 32.443
Atomization energy at 0 K (kcal/mol): -1654.7726084501
Atomization energy at 298.15 K (kcal/mol): -1664.349650808
Atomization enthalpy at 298.15 K (kcal/mol): -1673.8325668161
Atomization free energy at 298.15 K (kcal/mol): -1539.619059369