Molecule SMILES: CC(=O)NC(=O)NC=O
Rotational constants A, B, C (GHz): 4.9846, 0.79237, 0.69809
Dipole moment mu (Debye): 8.05
Isotropic polarizability alpha (Bohr^3): 66.75
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1538.407
Zero-point vibrational energy (Hartree): 0.110114
Internal energy at 0 K (Hartree): -491.161716
Internal energy at 298.15 K (Hartree): -491.151937
Enthalpy at 298.15 K (Hartree): -491.150993
Free energy at 298.15 K (Hartree): -491.198195
Heat capacity at 298.15 K (cal/mol K): 32.502
Atomization energy at 0 K (kcal/mol): -1513.2574062791
Atomization energy at 298.15 K (kcal/mol): -1520.451796964
Atomization enthalpy at 298.15 K (kcal/mol): -1528.7487209621
Atomization free energy at 298.15 K (kcal/mol): -1412.507071275