Molecule SMILES: CCOCCNC(=O)C
Rotational constants A, B, C (GHz): 3.48309, 0.64145, 0.56691
Dipole moment mu (Debye): 3.7286
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 2008.1782
Zero-point vibrational energy (Hartree): 0.191717
Internal energy at 0 K (Hartree): -441.520783
Internal energy at 298.15 K (Hartree): -441.509397
Enthalpy at 298.15 K (Hartree): -441.508453
Free energy at 298.15 K (Hartree): -441.560192
Heat capacity at 298.15 K (cal/mol K): 38.5
Atomization energy at 0 K (kcal/mol): -2022.827344747
Atomization energy at 298.15 K (kcal/mol): -2035.234452695
Atomization enthalpy at 298.15 K (kcal/mol): -2047.682348728
Atomization free energy at 298.15 K (kcal/mol): -1877.681375502