Molecule SMILES: OCC12CC1(CO)OC2
Rotational constants A, B, C (GHz): 2.24391, 1.34252, 0.99566
Dipole moment mu (Debye): 1.9174
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1229.728
Zero-point vibrational energy (Hartree): 0.157862
Internal energy at 0 K (Hartree): -460.103225
Internal energy at 298.15 K (Hartree): -460.093876
Enthalpy at 298.15 K (Hartree): -460.092932
Free energy at 298.15 K (Hartree): -460.137798
Heat capacity at 298.15 K (cal/mol K): 34.342
Atomization energy at 0 K (kcal/mol): -1773.4195001341
Atomization energy at 298.15 K (kcal/mol): -1784.4391856831
Atomization enthalpy at 298.15 K (kcal/mol): -1795.108093701
Atomization free energy at 298.15 K (kcal/mol): -1645.3474232701