Molecule SMILES: CC1OCCC1(O)C#C
Rotational constants A, B, C (GHz): 2.39051, 1.48608, 1.19847
Dipole moment mu (Debye): 2.4429
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1117.852
Zero-point vibrational energy (Hartree): 0.157064
Internal energy at 0 K (Hartree): -422.996722
Internal energy at 298.15 K (Hartree): -422.98722
Enthalpy at 298.15 K (Hartree): -422.986276
Free energy at 298.15 K (Hartree): -423.030811
Heat capacity at 298.15 K (cal/mol K): 35.551
Atomization energy at 0 K (kcal/mol): -1843.26376187
Atomization energy at 298.15 K (kcal/mol): -1854.188066051
Atomization enthalpy at 298.15 K (kcal/mol): -1864.856974069
Atomization free energy at 298.15 K (kcal/mol): -1715.1439943221