Molecule SMILES: CN1CC1(C)CC(C)=O
Rotational constants A, B, C (GHz): 3.53666, 0.90066, 0.85219
Dipole moment mu (Debye): 1.6093
Isotropic polarizability alpha (Bohr^3): 83.69
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1492.7644
Zero-point vibrational energy (Hartree): 0.190142
Internal energy at 0 K (Hartree): -404.345599
Internal energy at 298.15 K (Hartree): -404.334771
Enthalpy at 298.15 K (Hartree): -404.333827
Free energy at 298.15 K (Hartree): -404.382325
Heat capacity at 298.15 K (cal/mol K): 38.778
Atomization energy at 0 K (kcal/mol): -2049.573660854
Atomization energy at 298.15 K (kcal/mol): -2062.3315463331
Atomization enthalpy at 298.15 K (kcal/mol): -2074.779442366
Atomization free energy at 298.15 K (kcal/mol): -1903.000108634