Molecule SMILES: OC1CCOCC1C#C
Rotational constants A, B, C (GHz): 2.09564, 1.62831, 1.19112
Dipole moment mu (Debye): 0.307
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0428
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1108.7434
Zero-point vibrational energy (Hartree): 0.15956
Internal energy at 0 K (Hartree): -422.997622
Internal energy at 298.15 K (Hartree): -422.989063
Enthalpy at 298.15 K (Hartree): -422.988118
Free energy at 298.15 K (Hartree): -423.030459
Heat capacity at 298.15 K (cal/mol K): 33.379
Atomization energy at 0 K (kcal/mol): -1843.82851997
Atomization energy at 298.15 K (kcal/mol): -1855.344565138
Atomization enthalpy at 298.15 K (kcal/mol): -1866.012845647
Atomization free energy at 298.15 K (kcal/mol): -1714.923111154