Molecule SMILES: C(C(=O)N)OC(=O)N
Rotational constants A, B, C (GHz): 4.45166, 1.27022, 1.2474
Dipole moment mu (Debye): 1.7334
Isotropic polarizability alpha (Bohr^3): 54.48
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 998.0363
Zero-point vibrational energy (Hartree): 0.106783
Internal energy at 0 K (Hartree): -453.069829
Internal energy at 298.15 K (Hartree): -453.061319
Enthalpy at 298.15 K (Hartree): -453.060375
Free energy at 298.15 K (Hartree): -453.103979
Heat capacity at 298.15 K (cal/mol K): 29.919
Atomization energy at 0 K (kcal/mol): -1359.4455377441
Atomization energy at 298.15 K (kcal/mol): -1366.547057097
Atomization enthalpy at 298.15 K (kcal/mol): -1374.251612599
Atomization free energy at 298.15 K (kcal/mol): -1266.360852684