Molecule SMILES: O=C1CC2OC1C1CC21
Rotational constants A, B, C (GHz): 3.33944, 1.65425, 1.47736
Dipole moment mu (Debye): 2.6457
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 922.3925
Zero-point vibrational energy (Hartree): 0.138522
Internal energy at 0 K (Hartree): -421.838109
Internal energy at 298.15 K (Hartree): -421.831694
Enthalpy at 298.15 K (Hartree): -421.830749
Free energy at 298.15 K (Hartree): -421.868765
Heat capacity at 298.15 K (cal/mol K): 26.775
Atomization energy at 0 K (kcal/mol): -1744.075296767
Atomization energy at 298.15 K (kcal/mol): -1755.1596157431
Atomization enthalpy at 298.15 K (kcal/mol): -1764.6419042421
Atomization free energy at 298.15 K (kcal/mol): -1627.172252594