Molecule SMILES: CCNC(=O)OCC
Rotational constants A, B, C (GHz): 5.7376, 0.88614, 0.8328
Dipole moment mu (Debye): 2.3231
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1456.9584
Zero-point vibrational energy (Hartree): 0.164069
Internal energy at 0 K (Hartree): -402.254154
Internal energy at 298.15 K (Hartree): -402.244276
Enthalpy at 298.15 K (Hartree): -402.243332
Free energy at 298.15 K (Hartree): -402.290527
Heat capacity at 298.15 K (cal/mol K): 33.561
Atomization energy at 0 K (kcal/mol): -1759.7059184481
Atomization energy at 298.15 K (kcal/mol): -1770.393024227
Atomization enthalpy at 298.15 K (kcal/mol): -1781.062559754
Atomization free energy at 298.15 K (kcal/mol): -1635.152912056