Molecule SMILES: CC(O)C1CCC2CN12
Rotational constants A, B, C (GHz): 2.93685, 1.25274, 1.16567
Dipole moment mu (Debye): 0.7981
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1193.4166
Zero-point vibrational energy (Hartree): 0.195533
Internal energy at 0 K (Hartree): -404.335197
Internal energy at 298.15 K (Hartree): -404.326408
Enthalpy at 298.15 K (Hartree): -404.325464
Free energy at 298.15 K (Hartree): -404.368414
Heat capacity at 298.15 K (cal/mol K): 34.616
Atomization energy at 0 K (kcal/mol): -2043.0463122361
Atomization energy at 298.15 K (kcal/mol): -2057.0836885661
Atomization enthalpy at 298.15 K (kcal/mol): -2069.531584599
Atomization free energy at 298.15 K (kcal/mol): -1894.270830935