Molecule SMILES: CC1COCC(=O)CN1
Rotational constants A, B, C (GHz): 2.79872, 1.26689, 0.97529
Dipole moment mu (Debye): 2.4516
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1246.1604
Zero-point vibrational energy (Hartree): 0.171514
Internal energy at 0 K (Hartree): -440.292691
Internal energy at 298.15 K (Hartree): -440.283857
Enthalpy at 298.15 K (Hartree): -440.282913
Free energy at 298.15 K (Hartree): -440.326435
Heat capacity at 298.15 K (cal/mol K): 33.479
Atomization energy at 0 K (kcal/mol): -1880.0401818331
Atomization energy at 298.15 K (kcal/mol): -1892.271587261
Atomization enthalpy at 298.15 K (kcal/mol): -1903.533491284
Atomization free energy at 298.15 K (kcal/mol): -1744.710335875