Molecule SMILES: CN(C(=N)CO)C(=O)N
Rotational constants A, B, C (GHz): 3.24066, 1.06571, 0.813
Dipole moment mu (Debye): 3.1389
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1355.0414
Zero-point vibrational energy (Hartree): 0.147517
Internal energy at 0 K (Hartree): -472.44475
Internal energy at 298.15 K (Hartree): -472.435037
Enthalpy at 298.15 K (Hartree): -472.434093
Free energy at 298.15 K (Hartree): -472.47973
Heat capacity at 298.15 K (cal/mol K): 35.272
Atomization energy at 0 K (kcal/mol): -1678.250230176
Atomization energy at 298.15 K (kcal/mol): -1688.151694687
Atomization enthalpy at 298.15 K (kcal/mol): -1698.2276067
Atomization free energy at 298.15 K (kcal/mol): -1556.450733276