Molecule SMILES: CC1(C(=O)CN1)C
Rotational constants A, B, C (GHz): 3.34258, 2.61605, 2.18632
Dipole moment mu (Debye): 2.4752
Isotropic polarizability alpha (Bohr^3): 60.92
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 706.0824
Zero-point vibrational energy (Hartree): 0.135221
Internal energy at 0 K (Hartree): -325.778234
Internal energy at 298.15 K (Hartree): -325.770634
Enthalpy at 298.15 K (Hartree): -325.76969
Free energy at 298.15 K (Hartree): -325.809559
Heat capacity at 298.15 K (cal/mol K): 27.754
Atomization energy at 0 K (kcal/mol): -1501.928358793
Atomization energy at 298.15 K (kcal/mol): -1511.379271842
Atomization enthalpy at 298.15 K (kcal/mol): -1520.270446863
Atomization free energy at 298.15 K (kcal/mol): -1396.961790818