Molecule SMILES: O=CCNC1COC1=O
Rotational constants A, B, C (GHz): 3.94191, 0.81226, 0.71516
Dipole moment mu (Debye): 4.4672
Isotropic polarizability alpha (Bohr^3): 66.26
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1501.8548
Zero-point vibrational energy (Hartree): 0.123071
Internal energy at 0 K (Hartree): -475.029747
Internal energy at 298.15 K (Hartree): -475.020921
Enthalpy at 298.15 K (Hartree): -475.019977
Free energy at 298.15 K (Hartree): -475.064909
Heat capacity at 298.15 K (cal/mol K): 30.204
Atomization energy at 0 K (kcal/mol): -1579.049842402
Atomization energy at 298.15 K (kcal/mol): -1587.7314294171
Atomization enthalpy at 298.15 K (kcal/mol): -1596.62134942
Atomization free energy at 298.15 K (kcal/mol): -1471.095704078