Molecule SMILES: C(=O)C(=O)NC=O
Rotational constants A, B, C (GHz): 8.8021, 1.51495, 1.2925
Dipole moment mu (Debye): 5.8384
Isotropic polarizability alpha (Bohr^3): 47.28
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.1036
HOMO-LUMO gap (Hartree): 0.1599
Electronic spatial extent r2 (Bohr^2): 820.9676
Zero-point vibrational energy (Hartree): 0.064558
Internal energy at 0 K (Hartree): -396.486463
Internal energy at 298.15 K (Hartree): -396.479459
Enthalpy at 298.15 K (Hartree): -396.478515
Free energy at 298.15 K (Hartree): -396.51828
Heat capacity at 298.15 K (cal/mol K): 22.54
Atomization energy at 0 K (kcal/mol): -1046.51558457
Atomization energy at 298.15 K (kcal/mol): -1051.007921501
Atomization enthalpy at 298.15 K (kcal/mol): -1056.341120492
Atomization free energy at 298.15 K (kcal/mol): -981.458588995