Molecule SMILES: CCCNC(=O)OCC
Rotational constants A, B, C (GHz): 5.34742, 0.58546, 0.56567
Dipole moment mu (Debye): 2.3015
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 2088.1706
Zero-point vibrational energy (Hartree): 0.192396
Internal energy at 0 K (Hartree): -441.542913
Internal energy at 298.15 K (Hartree): -441.531636
Enthalpy at 298.15 K (Hartree): -441.530692
Free energy at 298.15 K (Hartree): -441.581713
Heat capacity at 298.15 K (cal/mol K): 38.497
Atomization energy at 0 K (kcal/mol): -2036.714118917
Atomization energy at 298.15 K (kcal/mol): -2049.189625346
Atomization enthalpy at 298.15 K (kcal/mol): -2061.637521379
Atomization free energy at 298.15 K (kcal/mol): -1891.185996691