Molecule SMILES: CN1C2(C)CC(O)C12C
Rotational constants A, B, C (GHz): 2.02332, 1.48659, 1.40183
Dipole moment mu (Debye): 2.0421
Isotropic polarizability alpha (Bohr^3): 83.57
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 1147.3204
Zero-point vibrational energy (Hartree): 0.191605
Internal energy at 0 K (Hartree): -404.311583
Internal energy at 298.15 K (Hartree): -404.301391
Enthalpy at 298.15 K (Hartree): -404.300447
Free energy at 298.15 K (Hartree): -404.345753
Heat capacity at 298.15 K (cal/mol K): 38.351
Atomization energy at 0 K (kcal/mol): -2028.22831471
Atomization energy at 298.15 K (kcal/mol): -2041.3852959131
Atomization enthalpy at 298.15 K (kcal/mol): -2053.833191946
Atomization free energy at 298.15 K (kcal/mol): -1880.050849486