Molecule SMILES: CC(=O)CN1CC1(C)C
Rotational constants A, B, C (GHz): 3.28775, 0.88518, 0.78973
Dipole moment mu (Debye): 2.9429
Isotropic polarizability alpha (Bohr^3): 83.96
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1542.8094
Zero-point vibrational energy (Hartree): 0.190217
Internal energy at 0 K (Hartree): -404.346616
Internal energy at 298.15 K (Hartree): -404.335859
Enthalpy at 298.15 K (Hartree): -404.334915
Free energy at 298.15 K (Hartree): -404.383244
Heat capacity at 298.15 K (cal/mol K): 38.741
Atomization energy at 0 K (kcal/mol): -2050.211837507
Atomization energy at 298.15 K (kcal/mol): -2063.014276125
Atomization enthalpy at 298.15 K (kcal/mol): -2075.462172158
Atomization free energy at 298.15 K (kcal/mol): -1903.576789405