Molecule SMILES: C(C=O)NC(=O)NC=O
Rotational constants A, B, C (GHz): 6.93038, 0.62211, 0.58963
Dipole moment mu (Debye): 5.3869
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1758.1772
Zero-point vibrational energy (Hartree): 0.110156
Internal energy at 0 K (Hartree): -491.138041
Internal energy at 298.15 K (Hartree): -491.12833
Enthalpy at 298.15 K (Hartree): -491.127386
Free energy at 298.15 K (Hartree): -491.174761
Heat capacity at 298.15 K (cal/mol K): 32.077
Atomization energy at 0 K (kcal/mol): -1498.401130704
Atomization energy at 298.15 K (kcal/mol): -1505.638192001
Atomization enthalpy at 298.15 K (kcal/mol): -1513.935115999
Atomization free energy at 298.15 K (kcal/mol): -1397.802025369