Molecule SMILES: CC(O)(CN1CC1)C=O
Rotational constants A, B, C (GHz): 3.05365, 0.96749, 0.94082
Dipole moment mu (Debye): 3.5679
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1356.3789
Zero-point vibrational energy (Hartree): 0.167832
Internal energy at 0 K (Hartree): -440.25976
Internal energy at 298.15 K (Hartree): -440.249819
Enthalpy at 298.15 K (Hartree): -440.248875
Free energy at 298.15 K (Hartree): -440.295156
Heat capacity at 298.15 K (cal/mol K): 36.124
Atomization energy at 0 K (kcal/mol): -1859.3756829541
Atomization energy at 298.15 K (kcal/mol): -1870.912435919
Atomization enthalpy at 298.15 K (kcal/mol): -1882.174339942
Atomization free energy at 298.15 K (kcal/mol): -1725.0824818641