Molecule SMILES: CC1CC(O)(C1)C1CN1
Rotational constants A, B, C (GHz): 3.65755, 0.97941, 0.94647
Dipole moment mu (Debye): 2.8105
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1375.2889
Zero-point vibrational energy (Hartree): 0.193797
Internal energy at 0 K (Hartree): -404.31444
Internal energy at 298.15 K (Hartree): -404.305023
Enthalpy at 298.15 K (Hartree): -404.304079
Free energy at 298.15 K (Hartree): -404.348496
Heat capacity at 298.15 K (cal/mol K): 36.259
Atomization energy at 0 K (kcal/mol): -2030.0211079231
Atomization energy at 298.15 K (kcal/mol): -2043.664408601
Atomization enthalpy at 298.15 K (kcal/mol): -2056.112304634
Atomization free energy at 298.15 K (kcal/mol): -1881.772106673