Molecule SMILES: C#CC1OCC1C1CO1
Rotational constants A, B, C (GHz): 2.39939, 1.51602, 1.08608
Dipole moment mu (Debye): 3.0569
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1124.1216
Zero-point vibrational energy (Hartree): 0.134352
Internal energy at 0 K (Hartree): -421.73554
Internal energy at 298.15 K (Hartree): -421.727002
Enthalpy at 298.15 K (Hartree): -421.726058
Free energy at 298.15 K (Hartree): -421.769588
Heat capacity at 298.15 K (cal/mol K): 31.045
Atomization energy at 0 K (kcal/mol): -1679.7123261461
Atomization energy at 298.15 K (kcal/mol): -1689.4644435151
Atomization enthalpy at 298.15 K (kcal/mol): -1698.947359523
Atomization free energy at 298.15 K (kcal/mol): -1564.937792501