Molecule SMILES: CN1CC(C)(C)C1C=O
Rotational constants A, B, C (GHz): 1.75459, 1.60519, 1.06443
Dipole moment mu (Debye): 2.7168
Isotropic polarizability alpha (Bohr^3): 83.79
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 1262.7849
Zero-point vibrational energy (Hartree): 0.191076
Internal energy at 0 K (Hartree): -404.340948
Internal energy at 298.15 K (Hartree): -404.330672
Enthalpy at 298.15 K (Hartree): -404.329727
Free energy at 298.15 K (Hartree): -404.376107
Heat capacity at 298.15 K (cal/mol K): 37.638
Atomization energy at 0 K (kcal/mol): -2046.6551164951
Atomization energy at 298.15 K (kcal/mol): -2059.7593869421
Atomization enthalpy at 298.15 K (kcal/mol): -2072.206655466
Atomization free energy at 298.15 K (kcal/mol): -1899.098257672