Molecule SMILES: CC12CC(C)(CO)C1N2
Rotational constants A, B, C (GHz): 2.53646, 1.38442, 1.10548
Dipole moment mu (Debye): 2.5795
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1212.7312
Zero-point vibrational energy (Hartree): 0.193217
Internal energy at 0 K (Hartree): -404.312833
Internal energy at 298.15 K (Hartree): -404.303161
Enthalpy at 298.15 K (Hartree): -404.302217
Free energy at 298.15 K (Hartree): -404.346578
Heat capacity at 298.15 K (cal/mol K): 37.183
Atomization energy at 0 K (kcal/mol): -2029.0127009601
Atomization energy at 298.15 K (kcal/mol): -2042.4959868431
Atomization enthalpy at 298.15 K (kcal/mol): -2054.943882876
Atomization free energy at 298.15 K (kcal/mol): -1880.5685444111