Molecule SMILES: CC(=O)C1NCC11CO1
Rotational constants A, B, C (GHz): 2.56654, 1.45295, 1.04403
Dipole moment mu (Debye): 3.0118
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1161.0199
Zero-point vibrational energy (Hartree): 0.145673
Internal energy at 0 K (Hartree): -439.052266
Internal energy at 298.15 K (Hartree): -439.043304
Enthalpy at 298.15 K (Hartree): -439.04236
Free energy at 298.15 K (Hartree): -439.087051
Heat capacity at 298.15 K (cal/mol K): 32.476
Atomization energy at 0 K (kcal/mol): -1729.513950422
Atomization energy at 298.15 K (kcal/mol): -1739.88792921
Atomization enthalpy at 298.15 K (kcal/mol): -1749.963841223
Atomization free energy at 298.15 K (kcal/mol): -1608.208303105