Molecule SMILES: OCCC1(CCO1)C#C
Rotational constants A, B, C (GHz): 2.24509, 1.18612, 0.91221
Dipole moment mu (Debye): 0.8511
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1335.4299
Zero-point vibrational energy (Hartree): 0.156684
Internal energy at 0 K (Hartree): -422.963618
Internal energy at 298.15 K (Hartree): -422.953751
Enthalpy at 298.15 K (Hartree): -422.952807
Free energy at 298.15 K (Hartree): -422.999068
Heat capacity at 298.15 K (cal/mol K): 35.462
Atomization energy at 0 K (kcal/mol): -1822.4907039341
Atomization energy at 298.15 K (kcal/mol): -1833.18596733
Atomization enthalpy at 298.15 K (kcal/mol): -1843.854875348
Atomization free energy at 298.15 K (kcal/mol): -1695.2249761351