Molecule SMILES: CC(O)C1(CN1)C1CO1
Rotational constants A, B, C (GHz): 2.25975, 1.50105, 1.11357
Dipole moment mu (Debye): 1.6434
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1164.9563
Zero-point vibrational energy (Hartree): 0.170278
Internal energy at 0 K (Hartree): -440.228568
Internal energy at 298.15 K (Hartree): -440.219431
Enthalpy at 298.15 K (Hartree): -440.218487
Free energy at 298.15 K (Hartree): -440.262813
Heat capacity at 298.15 K (cal/mol K): 34.6
Atomization energy at 0 K (kcal/mol): -1839.802422226
Atomization energy at 298.15 K (kcal/mol): -1851.843692427
Atomization enthalpy at 298.15 K (kcal/mol): -1863.10559645
Atomization free energy at 298.15 K (kcal/mol): -1704.786958277