Molecule SMILES: OCC(C#C)C1COC1
Rotational constants A, B, C (GHz): 2.61277, 1.07352, 0.80428
Dipole moment mu (Debye): 1.8927
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1401.7624
Zero-point vibrational energy (Hartree): 0.157621
Internal energy at 0 K (Hartree): -422.959302
Internal energy at 298.15 K (Hartree): -422.949659
Enthalpy at 298.15 K (Hartree): -422.948715
Free energy at 298.15 K (Hartree): -422.994817
Heat capacity at 298.15 K (cal/mol K): 34.455
Atomization energy at 0 K (kcal/mol): -1819.7823750901
Atomization energy at 298.15 K (kcal/mol): -1830.618200502
Atomization enthalpy at 298.15 K (kcal/mol): -1841.28710852
Atomization free energy at 298.15 K (kcal/mol): -1692.5574353761