Molecule SMILES: CC1N2CC(O)C2C1=O
Rotational constants A, B, C (GHz): 2.16152, 1.7728, 1.44276
Dipole moment mu (Debye): 1.5169
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1001.3615
Zero-point vibrational energy (Hartree): 0.146729
Internal energy at 0 K (Hartree): -439.049641
Internal energy at 298.15 K (Hartree): -439.041208
Enthalpy at 298.15 K (Hartree): -439.040264
Free energy at 298.15 K (Hartree): -439.082728
Heat capacity at 298.15 K (cal/mol K): 31.889
Atomization energy at 0 K (kcal/mol): -1727.8667392971
Atomization energy at 298.15 K (kcal/mol): -1738.572670346
Atomization enthalpy at 298.15 K (kcal/mol): -1748.648582359
Atomization free energy at 298.15 K (kcal/mol): -1605.495581698