Molecule SMILES: CCC1OCC(=C1)C#C
Rotational constants A, B, C (GHz): 5.0864, 0.84601, 0.76739
Dipole moment mu (Debye): 1.0969
Isotropic polarizability alpha (Bohr^3): 89.35
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1509.0688
Zero-point vibrational energy (Hartree): 0.157621
Internal energy at 0 K (Hartree): -385.871456
Internal energy at 298.15 K (Hartree): -385.86213
Enthalpy at 298.15 K (Hartree): -385.861186
Free energy at 298.15 K (Hartree): -385.906037
Heat capacity at 298.15 K (cal/mol K): 34.184
Atomization energy at 0 K (kcal/mol): -1901.3340722391
Atomization energy at 298.15 K (kcal/mol): -1912.369445513
Atomization enthalpy at 298.15 K (kcal/mol): -1923.038353531
Atomization free energy at 298.15 K (kcal/mol): -1773.779062791