Molecule SMILES: COCC1CCOC1C
Rotational constants A, B, C (GHz): 3.0786, 0.94243, 0.7815
Dipole moment mu (Debye): 1.7744
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1538.1872
Zero-point vibrational energy (Hartree): 0.205336
Internal energy at 0 K (Hartree): -425.424709
Internal energy at 298.15 K (Hartree): -425.414684
Enthalpy at 298.15 K (Hartree): -425.41374
Free energy at 298.15 K (Hartree): -425.460453
Heat capacity at 298.15 K (cal/mol K): 36.219
Atomization energy at 0 K (kcal/mol): -2111.1442164251
Atomization energy at 298.15 K (kcal/mol): -2125.2945443751
Atomization enthalpy at 298.15 K (kcal/mol): -2138.335436413
Atomization free energy at 298.15 K (kcal/mol): -1957.321052728