Molecule SMILES: CCC1OCC(O1)C#C
Rotational constants A, B, C (GHz): 4.40283, 0.90108, 0.82097
Dipole moment mu (Debye): 0.8189
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1444.0555
Zero-point vibrational energy (Hartree): 0.157784
Internal energy at 0 K (Hartree): -422.996506
Internal energy at 298.15 K (Hartree): -422.987209
Enthalpy at 298.15 K (Hartree): -422.986265
Free energy at 298.15 K (Hartree): -423.031464
Heat capacity at 298.15 K (cal/mol K): 33.822
Atomization energy at 0 K (kcal/mol): -1843.1282199261
Atomization energy at 298.15 K (kcal/mol): -1854.181163452
Atomization enthalpy at 298.15 K (kcal/mol): -1864.85007147
Atomization free energy at 298.15 K (kcal/mol): -1715.5537576991