Molecule SMILES: CC1C2C1C1OCC2O1
Rotational constants A, B, C (GHz): 3.4145, 1.43589, 1.4079
Dipole moment mu (Debye): 1.8672
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3385
Electronic spatial extent r2 (Bohr^2): 1018.2838
Zero-point vibrational energy (Hartree): 0.161779
Internal energy at 0 K (Hartree): -423.009161
Internal energy at 298.15 K (Hartree): -423.002211
Enthalpy at 298.15 K (Hartree): -423.001267
Free energy at 298.15 K (Hartree): -423.040187
Heat capacity at 298.15 K (cal/mol K): 28.779
Atomization energy at 0 K (kcal/mol): -1851.0693463211
Atomization energy at 298.15 K (kcal/mol): -1863.5950534701
Atomization enthalpy at 298.15 K (kcal/mol): -1874.263961488
Atomization free energy at 298.15 K (kcal/mol): -1721.0275187061