Molecule SMILES: C#CCC1CCOCC1
Rotational constants A, B, C (GHz): 3.75771, 0.92673, 0.7876
Dipole moment mu (Debye): 0.898
Isotropic polarizability alpha (Bohr^3): 84.4
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0518
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1458.5587
Zero-point vibrational energy (Hartree): 0.183237
Internal energy at 0 K (Hartree): -387.070899
Internal energy at 298.15 K (Hartree): -387.06207
Enthalpy at 298.15 K (Hartree): -387.061126
Free energy at 298.15 K (Hartree): -387.104494
Heat capacity at 298.15 K (cal/mol K): 34.166
Atomization energy at 0 K (kcal/mol): -2026.1437298121
Atomization energy at 298.15 K (kcal/mol): -2039.2680805471
Atomization enthalpy at 298.15 K (kcal/mol): -2051.122980575
Atomization free energy at 298.15 K (kcal/mol): -1884.5990347181