Molecule SMILES: CCOCC(O)C1CN1
Rotational constants A, B, C (GHz): 5.16668, 0.66252, 0.63465
Dipole moment mu (Debye): 2.7613
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1843.2018
Zero-point vibrational energy (Hartree): 0.193238
Internal energy at 0 K (Hartree): -441.448678
Internal energy at 298.15 K (Hartree): -441.43836
Enthalpy at 298.15 K (Hartree): -441.437416
Free energy at 298.15 K (Hartree): -441.484944
Heat capacity at 298.15 K (cal/mol K): 36.941
Atomization energy at 0 K (kcal/mol): -1977.580808302
Atomization energy at 298.15 K (kcal/mol): -1990.658095862
Atomization enthalpy at 298.15 K (kcal/mol): -2003.105991895
Atomization free energy at 298.15 K (kcal/mol): -1830.46257827