Molecule SMILES: CCC(=O)CC(=O)N
Rotational constants A, B, C (GHz): 3.34406, 1.29687, 1.06287
Dipole moment mu (Debye): 2.5207
Isotropic polarizability alpha (Bohr^3): 65.84
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1135.9921
Zero-point vibrational energy (Hartree): 0.140835
Internal energy at 0 K (Hartree): -401.061805
Internal energy at 298.15 K (Hartree): -401.052792
Enthalpy at 298.15 K (Hartree): -401.051848
Free energy at 298.15 K (Hartree): -401.096741
Heat capacity at 298.15 K (cal/mol K): 31.761
Atomization energy at 0 K (kcal/mol): -1639.3478097211
Atomization energy at 298.15 K (kcal/mol): -1648.800605297
Atomization enthalpy at 298.15 K (kcal/mol): -1658.284148814
Atomization free energy at 298.15 K (kcal/mol): -1527.264034668