Molecule SMILES: C#CC1=CC2OCC2C1
Rotational constants A, B, C (GHz): 4.39816, 1.08986, 0.98936
Dipole moment mu (Debye): 1.7942
Isotropic polarizability alpha (Bohr^3): 83.4
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1202.5083
Zero-point vibrational energy (Hartree): 0.136566
Internal energy at 0 K (Hartree): -384.652557
Internal energy at 298.15 K (Hartree): -384.6449
Enthalpy at 298.15 K (Hartree): -384.643956
Free energy at 298.15 K (Hartree): -384.684931
Heat capacity at 298.15 K (cal/mol K): 29.587
Atomization energy at 0 K (kcal/mol): -1764.3155995621
Atomization energy at 298.15 K (kcal/mol): -1774.6211798691
Atomization enthalpy at 298.15 K (kcal/mol): -1784.104095877
Atomization free energy at 298.15 K (kcal/mol): -1648.7466395231