Molecule SMILES: CNC(=O)c1cnco1
Rotational constants A, B, C (GHz): 4.50643, 1.06228, 0.86434
Dipole moment mu (Debye): 3.945
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1274.6051
Zero-point vibrational energy (Hartree): 0.113832
Internal energy at 0 K (Hartree): -454.007439
Internal energy at 298.15 K (Hartree): -453.999161
Enthalpy at 298.15 K (Hartree): -453.998216
Free energy at 298.15 K (Hartree): -454.041304
Heat capacity at 298.15 K (cal/mol K): 28.765
Atomization energy at 0 K (kcal/mol): -1553.123053049
Atomization energy at 298.15 K (kcal/mol): -1561.259962252
Atomization enthalpy at 298.15 K (kcal/mol): -1569.556258741
Atomization free energy at 298.15 K (kcal/mol): -1450.988433191