Molecule SMILES: CN1C2CC(C)(C=O)C12
Rotational constants A, B, C (GHz): 2.26534, 1.68147, 1.22818
Dipole moment mu (Debye): 2.0713
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1094.5732
Zero-point vibrational energy (Hartree): 0.168948
Internal energy at 0 K (Hartree): -403.108094
Internal energy at 298.15 K (Hartree): -403.098979
Enthalpy at 298.15 K (Hartree): -403.098035
Free energy at 298.15 K (Hartree): -403.141658
Heat capacity at 298.15 K (cal/mol K): 34.302
Atomization energy at 0 K (kcal/mol): -1900.879755723
Atomization energy at 298.15 K (kcal/mol): -1912.935458631
Atomization enthalpy at 298.15 K (kcal/mol): -1924.197362654
Atomization free energy at 298.15 K (kcal/mol): -1765.692981817