Molecule SMILES: CCNCC(=O)OC
Rotational constants A, B, C (GHz): 5.46975, 0.9084, 0.85559
Dipole moment mu (Debye): 1.5141
Isotropic polarizability alpha (Bohr^3): 69.15
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1409.6375
Zero-point vibrational energy (Hartree): 0.163927
Internal energy at 0 K (Hartree): -402.224593
Internal energy at 298.15 K (Hartree): -402.214763
Enthalpy at 298.15 K (Hartree): -402.213819
Free energy at 298.15 K (Hartree): -402.260391
Heat capacity at 298.15 K (cal/mol K): 33.261
Atomization energy at 0 K (kcal/mol): -1741.1561248991
Atomization energy at 298.15 K (kcal/mol): -1751.87335111
Atomization enthalpy at 298.15 K (kcal/mol): -1762.542886637
Atomization free energy at 298.15 K (kcal/mol): -1616.242300832