Molecule SMILES: CNC(=O)C(=O)N
Rotational constants A, B, C (GHz): 5.18576, 1.97257, 1.44201
Dipole moment mu (Debye): 0.2161
Isotropic polarizability alpha (Bohr^3): 52.22
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 800.6407
Zero-point vibrational energy (Hartree): 0.102097
Internal energy at 0 K (Hartree): -377.845502
Internal energy at 298.15 K (Hartree): -377.837829
Enthalpy at 298.15 K (Hartree): -377.836885
Free energy at 298.15 K (Hartree): -377.877565
Heat capacity at 298.15 K (cal/mol K): 26.323
Atomization energy at 0 K (kcal/mol): -1259.202230012
Atomization energy at 298.15 K (kcal/mol): -1265.940421654
Atomization enthalpy at 298.15 K (kcal/mol): -1273.05260866
Atomization free energy at 298.15 K (kcal/mol): -1174.191075746