Molecule SMILES: CCNC(=O)COC
Rotational constants A, B, C (GHz): 3.53761, 1.05433, 0.86438
Dipole moment mu (Debye): 3.3501
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1381.5886
Zero-point vibrational energy (Hartree): 0.163874
Internal energy at 0 K (Hartree): -402.225661
Internal energy at 298.15 K (Hartree): -402.215757
Enthalpy at 298.15 K (Hartree): -402.214813
Free energy at 298.15 K (Hartree): -402.262054
Heat capacity at 298.15 K (cal/mol K): 33.429
Atomization energy at 0 K (kcal/mol): -1741.826304511
Atomization energy at 298.15 K (kcal/mol): -1752.497095056
Atomization enthalpy at 298.15 K (kcal/mol): -1763.166630583
Atomization free energy at 298.15 K (kcal/mol): -1617.285848299