Molecule SMILES: CNC(=O)CCC(=O)N
Rotational constants A, B, C (GHz): 5.11521, 0.63052, 0.58966
Dipole moment mu (Debye): 2.5079
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1873.8445
Zero-point vibrational energy (Hartree): 0.157715
Internal energy at 0 K (Hartree): -456.418519
Internal energy at 298.15 K (Hartree): -456.407653
Enthalpy at 298.15 K (Hartree): -456.406709
Free energy at 298.15 K (Hartree): -456.456621
Heat capacity at 298.15 K (cal/mol K): 36.905
Atomization energy at 0 K (kcal/mol): -1810.3942129411
Atomization energy at 298.15 K (kcal/mol): -1820.461339828
Atomization enthalpy at 298.15 K (kcal/mol): -1831.130247846
Atomization free energy at 298.15 K (kcal/mol): -1684.176425172