Molecule SMILES: C#CC1CCOCC1
Rotational constants A, B, C (GHz): 4.58821, 1.38738, 1.13635
Dipole moment mu (Debye): 0.8133
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1045.3603
Zero-point vibrational energy (Hartree): 0.15487
Internal energy at 0 K (Hartree): -347.781546
Internal energy at 298.15 K (Hartree): -347.773997
Enthalpy at 298.15 K (Hartree): -347.773053
Free energy at 298.15 K (Hartree): -347.813169
Heat capacity at 298.15 K (cal/mol K): 29.327
Atomization energy at 0 K (kcal/mol): -1748.762788997
Atomization energy at 298.15 K (kcal/mol): -1760.0240655111
Atomization enthalpy at 298.15 K (kcal/mol): -1770.100605033
Atomization free energy at 298.15 K (kcal/mol): -1628.4787263321