Molecule SMILES: CCC#CC1COC1
Rotational constants A, B, C (GHz): 7.56852, 0.7472, 0.73258
Dipole moment mu (Debye): 1.993
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0462
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1587.527
Zero-point vibrational energy (Hartree): 0.153091
Internal energy at 0 K (Hartree): -347.758078
Internal energy at 298.15 K (Hartree): -347.749176
Enthalpy at 298.15 K (Hartree): -347.748232
Free energy at 298.15 K (Hartree): -347.793529
Heat capacity at 298.15 K (cal/mol K): 30.49
Atomization energy at 0 K (kcal/mol): -1734.0364077851
Atomization energy at 298.15 K (kcal/mol): -1744.448664622
Atomization enthalpy at 298.15 K (kcal/mol): -1754.525204144
Atomization free energy at 298.15 K (kcal/mol): -1616.154449572