Molecule SMILES: CC(O)C(CO)N1CC1
Rotational constants A, B, C (GHz): 1.95963, 1.45375, 1.09823
Dipole moment mu (Debye): 2.0969
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1238.5337
Zero-point vibrational energy (Hartree): 0.193371
Internal energy at 0 K (Hartree): -441.444578
Internal energy at 298.15 K (Hartree): -441.434694
Enthalpy at 298.15 K (Hartree): -441.43375
Free energy at 298.15 K (Hartree): -441.479344
Heat capacity at 298.15 K (cal/mol K): 37.346
Atomization energy at 0 K (kcal/mol): -1975.0080214021
Atomization energy at 298.15 K (kcal/mol): -1988.3576478681
Atomization enthalpy at 298.15 K (kcal/mol): -2000.805543901
Atomization free energy at 298.15 K (kcal/mol): -1826.94852787