Molecule SMILES: CCC1OCOC1C#C
Rotational constants A, B, C (GHz): 2.14448, 1.46594, 0.99969
Dipole moment mu (Debye): 1.1917
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1238.1589
Zero-point vibrational energy (Hartree): 0.157712
Internal energy at 0 K (Hartree): -422.991435
Internal energy at 298.15 K (Hartree): -422.982032
Enthalpy at 298.15 K (Hartree): -422.981088
Free energy at 298.15 K (Hartree): -423.026451
Heat capacity at 298.15 K (cal/mol K): 33.804
Atomization energy at 0 K (kcal/mol): -1839.9461217871
Atomization energy at 298.15 K (kcal/mol): -1850.932549359
Atomization enthalpy at 298.15 K (kcal/mol): -1861.601457377
Atomization free energy at 298.15 K (kcal/mol): -1712.408055082