Molecule SMILES: CCNC(=O)C(=O)OC
Rotational constants A, B, C (GHz): 4.16806, 0.80634, 0.71326
Dipole moment mu (Debye): 1.9285
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1618.3439
Zero-point vibrational energy (Hartree): 0.145878
Internal energy at 0 K (Hartree): -476.285807
Internal energy at 298.15 K (Hartree): -476.275473
Enthalpy at 298.15 K (Hartree): -476.274529
Free energy at 298.15 K (Hartree): -476.322939
Heat capacity at 298.15 K (cal/mol K): 34.792
Atomization energy at 0 K (kcal/mol): -1739.387177028
Atomization energy at 298.15 K (kcal/mol): -1748.899585959
Atomization enthalpy at 298.15 K (kcal/mol): -1758.975497972
Atomization free energy at 298.15 K (kcal/mol): -1619.298269662