Molecule SMILES: OC1C2C1C1(O)COC21
Rotational constants A, B, C (GHz): 2.96919, 1.43354, 1.21614
Dipole moment mu (Debye): 1.13
Isotropic polarizability alpha (Bohr^3): 67.28
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 1044.7942
Zero-point vibrational energy (Hartree): 0.134786
Internal energy at 0 K (Hartree): -458.880407
Internal energy at 298.15 K (Hartree): -458.872655
Enthalpy at 298.15 K (Hartree): -458.871711
Free energy at 298.15 K (Hartree): -458.912148
Heat capacity at 298.15 K (cal/mol K): 30.989
Atomization energy at 0 K (kcal/mol): -1633.9418196861
Atomization energy at 298.15 K (kcal/mol): -1644.18653162
Atomization enthalpy at 298.15 K (kcal/mol): -1653.669447628
Atomization free energy at 298.15 K (kcal/mol): -1517.4635991061