Molecule SMILES: CCOCCOC(=O)N
Rotational constants A, B, C (GHz): 3.91141, 0.62001, 0.56777
Dipole moment mu (Debye): 2.6626
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1979.3914
Zero-point vibrational energy (Hartree): 0.168802
Internal energy at 0 K (Hartree): -477.46069
Internal energy at 298.15 K (Hartree): -477.44995
Enthalpy at 298.15 K (Hartree): -477.449006
Free energy at 298.15 K (Hartree): -477.498921
Heat capacity at 298.15 K (cal/mol K): 36.815
Atomization energy at 0 K (kcal/mol): -1848.7852135611
Atomization energy at 298.15 K (kcal/mol): -1859.8199593261
Atomization enthalpy at 298.15 K (kcal/mol): -1871.0818633491
Atomization free energy at 298.15 K (kcal/mol): -1716.0149768141