Molecule SMILES: C(=O)NC(=O)C(=O)N
Rotational constants A, B, C (GHz): 4.95455, 1.31702, 1.04045
Dipole moment mu (Debye): 3.1452
Isotropic polarizability alpha (Bohr^3): 54.04
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0705
HOMO-LUMO gap (Hartree): 0.1858
Electronic spatial extent r2 (Bohr^2): 1022.1478
Zero-point vibrational energy (Hartree): 0.083611
Internal energy at 0 K (Hartree): -451.88053
Internal energy at 298.15 K (Hartree): -451.872709
Enthalpy at 298.15 K (Hartree): -451.871765
Free energy at 298.15 K (Hartree): -451.91327
Heat capacity at 298.15 K (cal/mol K): 26.905
Atomization energy at 0 K (kcal/mol): -1241.0013314671
Atomization energy at 298.15 K (kcal/mol): -1246.758099033
Atomization enthalpy at 298.15 K (kcal/mol): -1253.276662525
Atomization free energy at 298.15 K (kcal/mol): -1160.402820489