Molecule SMILES: CNC(=O)C(=O)C(=O)N
Rotational constants A, B, C (GHz): 2.80119, 1.21245, 0.85073
Dipole moment mu (Debye): 3.7205
Isotropic polarizability alpha (Bohr^3): 65.46
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0968
HOMO-LUMO gap (Hartree): 0.1506
Electronic spatial extent r2 (Bohr^2): 1285.9065
Zero-point vibrational energy (Hartree): 0.11132
Internal energy at 0 K (Hartree): -491.152481
Internal energy at 298.15 K (Hartree): -491.142885
Enthalpy at 298.15 K (Hartree): -491.141941
Free energy at 298.15 K (Hartree): -491.188456
Heat capacity at 298.15 K (cal/mol K): 32.826
Atomization energy at 0 K (kcal/mol): -1507.4623606641
Atomization energy at 298.15 K (kcal/mol): -1514.771585496
Atomization enthalpy at 298.15 K (kcal/mol): -1523.068509494
Atomization free energy at 298.15 K (kcal/mol): -1406.395761124