Molecule SMILES: COCC1OCCC1C
Rotational constants A, B, C (GHz): 2.79107, 1.07424, 0.8616
Dipole moment mu (Debye): 1.3846
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 1436.92
Zero-point vibrational energy (Hartree): 0.205513
Internal energy at 0 K (Hartree): -425.424215
Internal energy at 298.15 K (Hartree): -425.414265
Enthalpy at 298.15 K (Hartree): -425.413321
Free energy at 298.15 K (Hartree): -425.459588
Heat capacity at 298.15 K (cal/mol K): 36.198
Atomization energy at 0 K (kcal/mol): -2110.8342269791
Atomization energy at 298.15 K (kcal/mol): -2125.0316181041
Atomization enthalpy at 298.15 K (kcal/mol): -2138.072510142
Atomization free energy at 298.15 K (kcal/mol): -1956.778257443