Molecule SMILES: CN1CC1C(O)C(C)=O
Rotational constants A, B, C (GHz): 2.83638, 1.12971, 0.88802
Dipole moment mu (Debye): 3.0906
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1338.8273
Zero-point vibrational energy (Hartree): 0.16786
Internal energy at 0 K (Hartree): -440.267829
Internal energy at 298.15 K (Hartree): -440.257722
Enthalpy at 298.15 K (Hartree): -440.256778
Free energy at 298.15 K (Hartree): -440.303428
Heat capacity at 298.15 K (cal/mol K): 36.349
Atomization energy at 0 K (kcal/mol): -1864.4390530751
Atomization energy at 298.15 K (kcal/mol): -1875.871639546
Atomization enthalpy at 298.15 K (kcal/mol): -1887.133543569
Atomization free energy at 298.15 K (kcal/mol): -1730.273236312