Molecule SMILES: OCC1(O)COC1C#C
Rotational constants A, B, C (GHz): 2.32708, 1.33048, 1.09295
Dipole moment mu (Debye): 3.2533
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1158.9289
Zero-point vibrational energy (Hartree): 0.133054
Internal energy at 0 K (Hartree): -458.893456
Internal energy at 298.15 K (Hartree): -458.884119
Enthalpy at 298.15 K (Hartree): -458.883174
Free energy at 298.15 K (Hartree): -458.927647
Heat capacity at 298.15 K (cal/mol K): 34.397
Atomization energy at 0 K (kcal/mol): -1642.1301846271
Atomization energy at 298.15 K (kcal/mol): -1651.380294796
Atomization enthalpy at 298.15 K (kcal/mol): -1660.862583295
Atomization free energy at 298.15 K (kcal/mol): -1527.189361097