Molecule SMILES: CCN(C=O)C=O
Rotational constants A, B, C (GHz): 3.87494, 2.0736, 1.49754
Dipole moment mu (Debye): 5.7673
Isotropic polarizability alpha (Bohr^3): 56.17
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 813.7678
Zero-point vibrational energy (Hartree): 0.111745
Internal energy at 0 K (Hartree): -361.753989
Internal energy at 298.15 K (Hartree): -361.746208
Enthalpy at 298.15 K (Hartree): -361.745263
Free energy at 298.15 K (Hartree): -361.786586
Heat capacity at 298.15 K (cal/mol K): 25.989
Atomization energy at 0 K (kcal/mol): -1350.381170239
Atomization energy at 298.15 K (kcal/mol): -1357.940771162
Atomization enthalpy at 298.15 K (kcal/mol): -1365.645326664
Atomization free energy at 298.15 K (kcal/mol): -1259.327731812