Molecule SMILES: C(C(=O)N)OCC(=O)N
Rotational constants A, B, C (GHz): 3.71465, 0.89185, 0.77885
Dipole moment mu (Debye): 6.1364
Isotropic polarizability alpha (Bohr^3): 66.56
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1428.3626
Zero-point vibrational energy (Hartree): 0.134913
Internal energy at 0 K (Hartree): -492.336842
Internal energy at 298.15 K (Hartree): -492.327085
Enthalpy at 298.15 K (Hartree): -492.326141
Free energy at 298.15 K (Hartree): -492.372434
Heat capacity at 298.15 K (cal/mol K): 34.642
Atomization energy at 0 K (kcal/mol): -1622.8079274991
Atomization energy at 298.15 K (kcal/mol): -1631.79322887
Atomization enthalpy at 298.15 K (kcal/mol): -1641.276144878
Atomization free energy at 298.15 K (kcal/mol): -1508.13003024