Molecule SMILES: CC(O)C12CC3CN1C23
Rotational constants A, B, C (GHz): 3.36943, 1.28181, 1.17896
Dipole moment mu (Debye): 2.1312
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1134.8741
Zero-point vibrational energy (Hartree): 0.170914
Internal energy at 0 K (Hartree): -403.07989
Internal energy at 298.15 K (Hartree): -403.07151
Enthalpy at 298.15 K (Hartree): -403.070566
Free energy at 298.15 K (Hartree): -403.112892
Heat capacity at 298.15 K (cal/mol K): 32.677
Atomization energy at 0 K (kcal/mol): -1883.181491887
Atomization energy at 298.15 K (kcal/mol): -1895.69841391
Atomization enthalpy at 298.15 K (kcal/mol): -1906.960317933
Atomization free energy at 298.15 K (kcal/mol): -1747.642057923