Molecule SMILES: CNC(=O)C(=O)N(C)C
Rotational constants A, B, C (GHz): 3.31029, 1.0476, 0.80789
Dipole moment mu (Debye): 0.5955
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1433.7723
Zero-point vibrational energy (Hartree): 0.157919
Internal energy at 0 K (Hartree): -456.404837
Internal energy at 298.15 K (Hartree): -456.394093
Enthalpy at 298.15 K (Hartree): -456.393149
Free energy at 298.15 K (Hartree): -456.442263
Heat capacity at 298.15 K (cal/mol K): 36.063
Atomization energy at 0 K (kcal/mol): -1801.808634803
Atomization energy at 298.15 K (kcal/mol): -1811.952317788
Atomization enthalpy at 298.15 K (kcal/mol): -1822.621225806
Atomization free energy at 298.15 K (kcal/mol): -1675.16665095