Molecule SMILES: CC1CCN1C(=O)C=O
Rotational constants A, B, C (GHz): 2.63266, 1.34144, 0.95196
Dipole moment mu (Debye): 2.9233
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0706
HOMO-LUMO gap (Hartree): 0.1725
Electronic spatial extent r2 (Bohr^2): 1230.7606
Zero-point vibrational energy (Hartree): 0.146313
Internal energy at 0 K (Hartree): -439.110086
Internal energy at 298.15 K (Hartree): -439.100828
Enthalpy at 298.15 K (Hartree): -439.099884
Free energy at 298.15 K (Hartree): -439.144794
Heat capacity at 298.15 K (cal/mol K): 32.528
Atomization energy at 0 K (kcal/mol): -1765.7965208021
Atomization energy at 298.15 K (kcal/mol): -1775.984756926
Atomization enthalpy at 298.15 K (kcal/mol): -1786.060668939
Atomization free energy at 298.15 K (kcal/mol): -1644.442555292