Molecule SMILES: CCC(=O)C1C(C)N1C
Rotational constants A, B, C (GHz): 2.93138, 0.98182, 0.94965
Dipole moment mu (Debye): 1.5391
Isotropic polarizability alpha (Bohr^3): 85.28
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1426.8934
Zero-point vibrational energy (Hartree): 0.191515
Internal energy at 0 K (Hartree): -404.34434
Internal energy at 298.15 K (Hartree): -404.333769
Enthalpy at 298.15 K (Hartree): -404.332825
Free energy at 298.15 K (Hartree): -404.380138
Heat capacity at 298.15 K (cal/mol K): 38.133
Atomization energy at 0 K (kcal/mol): -2048.7836270231
Atomization energy at 298.15 K (kcal/mol): -2061.7027823151
Atomization enthalpy at 298.15 K (kcal/mol): -2074.150678348
Atomization free energy at 298.15 K (kcal/mol): -1901.627746451