Molecule SMILES: CC(C)(CN1CC1)C=O
Rotational constants A, B, C (GHz): 2.65578, 1.03307, 0.9426
Dipole moment mu (Debye): 2.0437
Isotropic polarizability alpha (Bohr^3): 83.15
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1381.8342
Zero-point vibrational energy (Hartree): 0.191273
Internal energy at 0 K (Hartree): -404.32987
Internal energy at 298.15 K (Hartree): -404.319572
Enthalpy at 298.15 K (Hartree): -404.318628
Free energy at 298.15 K (Hartree): -404.365322
Heat capacity at 298.15 K (cal/mol K): 37.626
Atomization energy at 0 K (kcal/mol): -2039.7035717931
Atomization energy at 298.15 K (kcal/mol): -2052.7940370421
Atomization enthalpy at 298.15 K (kcal/mol): -2065.241933075
Atomization free energy at 298.15 K (kcal/mol): -1892.330573107