Molecule SMILES: CCN(CC=O)C(=O)N
Rotational constants A, B, C (GHz): 2.27391, 1.27012, 0.90209
Dipole moment mu (Debye): 3.1185
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1308.8005
Zero-point vibrational energy (Hartree): 0.158054
Internal energy at 0 K (Hartree): -456.389016
Internal energy at 298.15 K (Hartree): -456.37893
Enthalpy at 298.15 K (Hartree): -456.377986
Free energy at 298.15 K (Hartree): -456.424741
Heat capacity at 298.15 K (cal/mol K): 35.726
Atomization energy at 0 K (kcal/mol): -1791.8808149141
Atomization energy at 298.15 K (kcal/mol): -1802.437398821
Atomization enthalpy at 298.15 K (kcal/mol): -1813.106306839
Atomization free energy at 298.15 K (kcal/mol): -1664.171438252