Molecule SMILES: C1C2CC3(CCO3)CN12
Rotational constants A, B, C (GHz): 3.68355, 1.3143, 1.30073
Dipole moment mu (Debye): 2.2247
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1072.513
Zero-point vibrational energy (Hartree): 0.172943
Internal energy at 0 K (Hartree): -403.11453
Internal energy at 298.15 K (Hartree): -403.106967
Enthalpy at 298.15 K (Hartree): -403.106023
Free energy at 298.15 K (Hartree): -403.146758
Heat capacity at 298.15 K (cal/mol K): 30.06
Atomization energy at 0 K (kcal/mol): -1904.9184036471
Atomization energy at 298.15 K (kcal/mol): -1917.9480005231
Atomization enthalpy at 298.15 K (kcal/mol): -1929.209904546
Atomization free energy at 298.15 K (kcal/mol): -1768.8932777171