Molecule SMILES: C#CC12OCC1C1OC21
Rotational constants A, B, C (GHz): 3.08925, 1.62213, 1.33124
Dipole moment mu (Debye): 2.8306
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 958.279
Zero-point vibrational energy (Hartree): 0.111224
Internal energy at 0 K (Hartree): -420.509427
Internal energy at 298.15 K (Hartree): -420.502254
Enthalpy at 298.15 K (Hartree): -420.50131
Free energy at 298.15 K (Hartree): -420.54087
Heat capacity at 298.15 K (cal/mol K): 28.345
Atomization energy at 0 K (kcal/mol): -1538.1670035431
Atomization energy at 298.15 K (kcal/mol): -1546.998565209
Atomization enthalpy at 298.15 K (kcal/mol): -1555.295489207
Atomization free energy at 298.15 K (kcal/mol): -1435.128770725