Molecule SMILES: CC1CCN(C)CC1=O
Rotational constants A, B, C (GHz): 2.83554, 1.25988, 0.92759
Dipole moment mu (Debye): 2.9632
Isotropic polarizability alpha (Bohr^3): 83.49
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1320.9028
Zero-point vibrational energy (Hartree): 0.19445
Internal energy at 0 K (Hartree): -404.375571
Internal energy at 298.15 K (Hartree): -404.366305
Enthalpy at 298.15 K (Hartree): -404.365361
Free energy at 298.15 K (Hartree): -404.409374
Heat capacity at 298.15 K (cal/mol K): 35.192
Atomization energy at 0 K (kcal/mol): -2068.381360602
Atomization energy at 298.15 K (kcal/mol): -2082.1194151391
Atomization enthalpy at 298.15 K (kcal/mol): -2094.567311172
Atomization free energy at 298.15 K (kcal/mol): -1919.973599575