Molecule SMILES: CCN1CC1C(O)C=O
Rotational constants A, B, C (GHz): 3.89432, 0.8369, 0.74527
Dipole moment mu (Debye): 2.4413
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 1550.2287
Zero-point vibrational energy (Hartree): 0.16825
Internal energy at 0 K (Hartree): -440.257884
Internal energy at 298.15 K (Hartree): -440.24798
Enthalpy at 298.15 K (Hartree): -440.247036
Free energy at 298.15 K (Hartree): -440.293512
Heat capacity at 298.15 K (cal/mol K): 35.578
Atomization energy at 0 K (kcal/mol): -1858.19847607
Atomization energy at 298.15 K (kcal/mol): -1869.758446868
Atomization enthalpy at 298.15 K (kcal/mol): -1881.020350891
Atomization free energy at 298.15 K (kcal/mol): -1724.0508570681