Molecule SMILES: CC(=O)C(=O)CC(=O)N
Rotational constants A, B, C (GHz): 3.39055, 0.94323, 0.76969
Dipole moment mu (Debye): 3.7344
Isotropic polarizability alpha (Bohr^3): 68.09
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0996
HOMO-LUMO gap (Hartree): 0.1495
Electronic spatial extent r2 (Bohr^2): 1427.1727
Zero-point vibrational energy (Hartree): 0.121102
Internal energy at 0 K (Hartree): -475.090781
Internal energy at 298.15 K (Hartree): -475.08095
Enthalpy at 298.15 K (Hartree): -475.080006
Free energy at 298.15 K (Hartree): -475.127327
Heat capacity at 298.15 K (cal/mol K): 33.97
Atomization energy at 0 K (kcal/mol): -1617.3492267081
Atomization energy at 298.15 K (kcal/mol): -1625.400167178
Atomization enthalpy at 298.15 K (kcal/mol): -1634.290087181
Atomization free energy at 298.15 K (kcal/mol): -1510.26356084