Molecule SMILES: CCNC(=O)C=O
Rotational constants A, B, C (GHz): 4.75431, 1.62059, 1.298
Dipole moment mu (Debye): 2.322
Isotropic polarizability alpha (Bohr^3): 56.34
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0755
HOMO-LUMO gap (Hartree): 0.1753
Electronic spatial extent r2 (Bohr^2): 909.7756
Zero-point vibrational energy (Hartree): 0.112327
Internal energy at 0 K (Hartree): -361.755045
Internal energy at 298.15 K (Hartree): -361.747226
Enthalpy at 298.15 K (Hartree): -361.746281
Free energy at 298.15 K (Hartree): -361.788152
Heat capacity at 298.15 K (cal/mol K): 26.294
Atomization energy at 0 K (kcal/mol): -1351.043819743
Atomization energy at 298.15 K (kcal/mol): -1358.579575324
Atomization enthalpy at 298.15 K (kcal/mol): -1366.284130826
Atomization free energy at 298.15 K (kcal/mol): -1260.310410906