Molecule SMILES: CN=C(CO)NC(=O)N
Rotational constants A, B, C (GHz): 2.13605, 1.21479, 0.78536
Dipole moment mu (Debye): 4.3342
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1411.9311
Zero-point vibrational energy (Hartree): 0.146638
Internal energy at 0 K (Hartree): -472.44822
Internal energy at 298.15 K (Hartree): -472.437981
Enthalpy at 298.15 K (Hartree): -472.437037
Free energy at 298.15 K (Hartree): -472.484116
Heat capacity at 298.15 K (cal/mol K): 35.997
Atomization energy at 0 K (kcal/mol): -1680.427686406
Atomization energy at 298.15 K (kcal/mol): -1689.999081183
Atomization enthalpy at 298.15 K (kcal/mol): -1700.074993196
Atomization free energy at 298.15 K (kcal/mol): -1559.20298775