Molecule SMILES: CC#CCC1OCC1C
Rotational constants A, B, C (GHz): 4.09384, 0.72479, 0.64792
Dipole moment mu (Debye): 1.6312
Isotropic polarizability alpha (Bohr^3): 88.3
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 1798.1849
Zero-point vibrational energy (Hartree): 0.180436
Internal energy at 0 K (Hartree): -387.052186
Internal energy at 298.15 K (Hartree): -387.041611
Enthalpy at 298.15 K (Hartree): -387.040667
Free energy at 298.15 K (Hartree): -387.091288
Heat capacity at 298.15 K (cal/mol K): 36.296
Atomization energy at 0 K (kcal/mol): -2014.4011538951
Atomization energy at 298.15 K (kcal/mol): -2026.4298739161
Atomization enthalpy at 298.15 K (kcal/mol): -2038.284773944
Atomization free energy at 298.15 K (kcal/mol): -1876.3121508641