Molecule SMILES: CCNC(C=O)C=O
Rotational constants A, B, C (GHz): 3.22919, 1.1729, 0.90568
Dipole moment mu (Debye): 4.3307
Isotropic polarizability alpha (Bohr^3): 66.73
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1262.0826
Zero-point vibrational energy (Hartree): 0.138265
Internal energy at 0 K (Hartree): -400.997393
Internal energy at 298.15 K (Hartree): -400.987764
Enthalpy at 298.15 K (Hartree): -400.98682
Free energy at 298.15 K (Hartree): -401.033478
Heat capacity at 298.15 K (cal/mol K): 31.835
Atomization energy at 0 K (kcal/mol): -1598.928700013
Atomization energy at 298.15 K (kcal/mol): -1607.9949500451
Atomization enthalpy at 298.15 K (kcal/mol): -1617.478493562
Atomization free energy at 298.15 K (kcal/mol): -1487.565932801