Molecule SMILES: C(C=O)NC(=O)N
Rotational constants A, B, C (GHz): 8.48513, 1.20323, 1.10987
Dipole moment mu (Debye): 4.2342
Isotropic polarizability alpha (Bohr^3): 52.44
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 990.0316
Zero-point vibrational energy (Hartree): 0.100843
Internal energy at 0 K (Hartree): -377.817369
Internal energy at 298.15 K (Hartree): -377.809642
Enthalpy at 298.15 K (Hartree): -377.808698
Free energy at 298.15 K (Hartree): -377.85006
Heat capacity at 298.15 K (cal/mol K): 26.379
Atomization energy at 0 K (kcal/mol): -1241.548519315
Atomization energy at 298.15 K (kcal/mol): -1248.252825471
Atomization enthalpy at 298.15 K (kcal/mol): -1255.365012477
Atomization free energy at 298.15 K (kcal/mol): -1156.931440701