Molecule SMILES: CCC1OCC1(O)C#C
Rotational constants A, B, C (GHz): 2.76972, 1.08107, 1.02873
Dipole moment mu (Debye): 2.1742
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1292.2309
Zero-point vibrational energy (Hartree): 0.155788
Internal energy at 0 K (Hartree): -422.970925
Internal energy at 298.15 K (Hartree): -422.960865
Enthalpy at 298.15 K (Hartree): -422.95992
Free energy at 298.15 K (Hartree): -423.006444
Heat capacity at 298.15 K (cal/mol K): 36.312
Atomization energy at 0 K (kcal/mol): -1827.0759121971
Atomization energy at 298.15 K (kcal/mol): -1837.650066356
Atomization enthalpy at 298.15 K (kcal/mol): -1848.318346865
Atomization free energy at 298.15 K (kcal/mol): -1699.853482519