Molecule SMILES: CCC(=O)NCC(=O)N
Rotational constants A, B, C (GHz): 4.76646, 0.68205, 0.60757
Dipole moment mu (Debye): 3.0662
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1813.2884
Zero-point vibrational energy (Hartree): 0.157405
Internal energy at 0 K (Hartree): -456.421928
Internal energy at 298.15 K (Hartree): -456.411045
Enthalpy at 298.15 K (Hartree): -456.410101
Free energy at 298.15 K (Hartree): -456.460479
Heat capacity at 298.15 K (cal/mol K): 36.933
Atomization energy at 0 K (kcal/mol): -1812.533391122
Atomization energy at 298.15 K (kcal/mol): -1822.589850356
Atomization enthalpy at 298.15 K (kcal/mol): -1833.258758374
Atomization free energy at 298.15 K (kcal/mol): -1686.597354894