Molecule SMILES: CC(=O)NC1CC(=O)C1
Rotational constants A, B, C (GHz): 5.28216, 0.7169, 0.70757
Dipole moment mu (Debye): 3.6536
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1609.8101
Zero-point vibrational energy (Hartree): 0.145157
Internal energy at 0 K (Hartree): -439.12912
Internal energy at 298.15 K (Hartree): -439.119445
Enthalpy at 298.15 K (Hartree): -439.118501
Free energy at 298.15 K (Hartree): -439.166858
Heat capacity at 298.15 K (cal/mol K): 33.778
Atomization energy at 0 K (kcal/mol): -1777.740527108
Atomization energy at 298.15 K (kcal/mol): -1787.6670919791
Atomization enthalpy at 298.15 K (kcal/mol): -1797.743003992
Atomization free energy at 298.15 K (kcal/mol): -1658.287913868