Molecule SMILES: CCOCC(=O)N(C)C
Rotational constants A, B, C (GHz): 4.16612, 0.70645, 0.61571
Dipole moment mu (Debye): 4.1577
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1877.9672
Zero-point vibrational energy (Hartree): 0.190903
Internal energy at 0 K (Hartree): -441.499791
Internal energy at 298.15 K (Hartree): -441.488258
Enthalpy at 298.15 K (Hartree): -441.487314
Free energy at 298.15 K (Hartree): -441.537986
Heat capacity at 298.15 K (cal/mol K): 38.805
Atomization energy at 0 K (kcal/mol): -2009.6546758191
Atomization energy at 298.15 K (kcal/mol): -2021.969539944
Atomization enthalpy at 298.15 K (kcal/mol): -2034.4174359771
Atomization free energy at 298.15 K (kcal/mol): -1863.746910648