Molecule SMILES: CNC(C(=O)N)C(=O)N
Rotational constants A, B, C (GHz): 1.75471, 1.64093, 0.98204
Dipole moment mu (Debye): 1.723
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1229.9155
Zero-point vibrational energy (Hartree): 0.147989
Internal energy at 0 K (Hartree): -472.471036
Internal energy at 298.15 K (Hartree): -472.461348
Enthalpy at 298.15 K (Hartree): -472.460404
Free energy at 298.15 K (Hartree): -472.50602
Heat capacity at 298.15 K (cal/mol K): 35.384
Atomization energy at 0 K (kcal/mol): -1694.7449317501
Atomization energy at 298.15 K (kcal/mol): -1704.662083986
Atomization enthalpy at 298.15 K (kcal/mol): -1714.737995999
Atomization free energy at 298.15 K (kcal/mol): -1572.947944886