Molecule SMILES: OC1CCOCC1=O
Rotational constants A, B, C (GHz): 3.10192, 2.07472, 1.33866
Dipole moment mu (Debye): 2.307
Isotropic polarizability alpha (Bohr^3): 60.89
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 889.2237
Zero-point vibrational energy (Hartree): 0.131121
Internal energy at 0 K (Hartree): -420.894324
Internal energy at 298.15 K (Hartree): -420.887111
Enthalpy at 298.15 K (Hartree): -420.886166
Free energy at 298.15 K (Hartree): -420.925755
Heat capacity at 298.15 K (cal/mol K): 27.346
Atomization energy at 0 K (kcal/mol): -1546.522913387
Atomization energy at 298.15 K (kcal/mol): -1556.216672419
Atomization enthalpy at 298.15 K (kcal/mol): -1565.106592422
Atomization free energy at 298.15 K (kcal/mol): -1438.977283422