Molecule SMILES: CCC(=O)C(=O)NCC
Rotational constants A, B, C (GHz): 4.03258, 0.76875, 0.68238
Dipole moment mu (Debye): 1.3263
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0576
HOMO-LUMO gap (Hartree): 0.1794
Electronic spatial extent r2 (Bohr^2): 1722.8024
Zero-point vibrational energy (Hartree): 0.168584
Internal energy at 0 K (Hartree): -440.348565
Internal energy at 298.15 K (Hartree): -440.337818
Enthalpy at 298.15 K (Hartree): -440.336874
Free energy at 298.15 K (Hartree): -440.386099
Heat capacity at 298.15 K (cal/mol K): 36.935
Atomization energy at 0 K (kcal/mol): -1915.1016196991
Atomization energy at 298.15 K (kcal/mol): -1926.13260041
Atomization enthalpy at 298.15 K (kcal/mol): -1937.3945044331
Atomization free energy at 298.15 K (kcal/mol): -1782.150032851