Molecule SMILES: C#CC12OC3CCC1C23
Rotational constants A, B, C (GHz): 4.18337, 1.33671, 1.22081
Dipole moment mu (Debye): 1.9914
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1046.5461
Zero-point vibrational energy (Hartree): 0.136493
Internal energy at 0 K (Hartree): -384.625425
Internal energy at 298.15 K (Hartree): -384.618222
Enthalpy at 298.15 K (Hartree): -384.617278
Free energy at 298.15 K (Hartree): -384.656817
Heat capacity at 298.15 K (cal/mol K): 29.185
Atomization energy at 0 K (kcal/mol): -1747.2900253741
Atomization energy at 298.15 K (kcal/mol): -1757.880494767
Atomization enthalpy at 298.15 K (kcal/mol): -1767.363410775
Atomization free energy at 298.15 K (kcal/mol): -1631.104851497