Molecule SMILES: CC1C(CO)C2(C)CN12
Rotational constants A, B, C (GHz): 2.28174, 1.41147, 1.03685
Dipole moment mu (Debye): 2.5373
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1249.3689
Zero-point vibrational energy (Hartree): 0.192991
Internal energy at 0 K (Hartree): -404.304812
Internal energy at 298.15 K (Hartree): -404.294964
Enthalpy at 298.15 K (Hartree): -404.29402
Free energy at 298.15 K (Hartree): -404.339107
Heat capacity at 298.15 K (cal/mol K): 37.023
Atomization energy at 0 K (kcal/mol): -2023.9794512711
Atomization energy at 298.15 K (kcal/mol): -2037.35229557
Atomization enthalpy at 298.15 K (kcal/mol): -2049.800191603
Atomization free energy at 298.15 K (kcal/mol): -1875.880424672