Molecule SMILES: CN1C2CC3(O)CC1C23
Rotational constants A, B, C (GHz): 3.34708, 1.47883, 1.36694
Dipole moment mu (Debye): 1.5858
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1024.7617
Zero-point vibrational energy (Hartree): 0.171237
Internal energy at 0 K (Hartree): -403.09248
Internal energy at 298.15 K (Hartree): -403.084533
Enthalpy at 298.15 K (Hartree): -403.083589
Free energy at 298.15 K (Hartree): -403.124342
Heat capacity at 298.15 K (cal/mol K): 32.052
Atomization energy at 0 K (kcal/mol): -1891.081830197
Atomization energy at 298.15 K (kcal/mol): -1903.8704636171
Atomization enthalpy at 298.15 K (kcal/mol): -1915.13236764
Atomization free energy at 298.15 K (kcal/mol): -1754.827035973