Molecule SMILES: CCNC(=O)OCC=O
Rotational constants A, B, C (GHz): 6.26244, 0.60952, 0.59476
Dipole moment mu (Debye): 4.1727
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1872.0313
Zero-point vibrational energy (Hartree): 0.144694
Internal energy at 0 K (Hartree): -476.273009
Internal energy at 298.15 K (Hartree): -476.262573
Enthalpy at 298.15 K (Hartree): -476.261628
Free energy at 298.15 K (Hartree): -476.311592
Heat capacity at 298.15 K (cal/mol K): 34.7
Atomization energy at 0 K (kcal/mol): -1731.3563168461
Atomization energy at 298.15 K (kcal/mol): -1740.804719859
Atomization enthalpy at 298.15 K (kcal/mol): -1750.880004363
Atomization free energy at 298.15 K (kcal/mol): -1612.177925039