Molecule SMILES: CC(=O)CN1CCC1
Rotational constants A, B, C (GHz): 4.68319, 1.11711, 1.07951
Dipole moment mu (Debye): 2.9414
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1172.3197
Zero-point vibrational energy (Hartree): 0.164135
Internal energy at 0 K (Hartree): -365.05484
Internal energy at 298.15 K (Hartree): -365.046094
Enthalpy at 298.15 K (Hartree): -365.045149
Free energy at 298.15 K (Hartree): -365.089175
Heat capacity at 298.15 K (cal/mol K): 30.92
Atomization energy at 0 K (kcal/mol): -1771.3104423851
Atomization energy at 298.15 K (kcal/mol): -1782.708515861
Atomization enthalpy at 298.15 K (kcal/mol): -1793.377423879
Atomization free energy at 298.15 K (kcal/mol): -1645.734596323