Molecule SMILES: OCC1OC1CCC#C
Rotational constants A, B, C (GHz): 4.10719, 0.64503, 0.60341
Dipole moment mu (Debye): 1.5332
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1830.5004
Zero-point vibrational energy (Hartree): 0.156578
Internal energy at 0 K (Hartree): -422.964808
Internal energy at 298.15 K (Hartree): -422.954762
Enthalpy at 298.15 K (Hartree): -422.953818
Free energy at 298.15 K (Hartree): -423.001123
Heat capacity at 298.15 K (cal/mol K): 35.748
Atomization energy at 0 K (kcal/mol): -1823.2374396441
Atomization energy at 298.15 K (kcal/mol): -1833.8203789291
Atomization enthalpy at 298.15 K (kcal/mol): -1844.489286947
Atomization free energy at 298.15 K (kcal/mol): -1696.51450713