Molecule SMILES: CN=COC(C)C1CC1
Rotational constants A, B, C (GHz): 3.04828, 0.83885, 0.71884
Dipole moment mu (Debye): 2.7601
Isotropic polarizability alpha (Bohr^3): 87.85
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1676.4331
Zero-point vibrational energy (Hartree): 0.191968
Internal energy at 0 K (Hartree): -404.335571
Internal energy at 298.15 K (Hartree): -404.325181
Enthalpy at 298.15 K (Hartree): -404.324237
Free energy at 298.15 K (Hartree): -404.371873
Heat capacity at 298.15 K (cal/mol K): 37.266
Atomization energy at 0 K (kcal/mol): -2043.281000602
Atomization energy at 298.15 K (kcal/mol): -2056.313735023
Atomization enthalpy at 298.15 K (kcal/mol): -2068.761631056
Atomization free energy at 298.15 K (kcal/mol): -1896.441384566