Molecule SMILES: OCC1OCCC1C#C
Rotational constants A, B, C (GHz): 2.0988, 1.4824, 0.95912
Dipole moment mu (Debye): 2.7682
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0438
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 1233.481
Zero-point vibrational energy (Hartree): 0.159032
Internal energy at 0 K (Hartree): -422.992044
Internal energy at 298.15 K (Hartree): -422.982983
Enthalpy at 298.15 K (Hartree): -422.982039
Free energy at 298.15 K (Hartree): -423.026301
Heat capacity at 298.15 K (cal/mol K): 33.699
Atomization energy at 0 K (kcal/mol): -1840.3282747681
Atomization energy at 298.15 K (kcal/mol): -1851.529310418
Atomization enthalpy at 298.15 K (kcal/mol): -1862.198218436
Atomization free energy at 298.15 K (kcal/mol): -1712.313928732