Molecule SMILES: CN1C2CC(O)CC12
Rotational constants A, B, C (GHz): 3.06129, 1.92502, 1.76536
Dipole moment mu (Debye): 2.173
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 862.5686
Zero-point vibrational energy (Hartree): 0.166544
Internal energy at 0 K (Hartree): -365.036985
Internal energy at 298.15 K (Hartree): -365.029247
Enthalpy at 298.15 K (Hartree): -365.028303
Free energy at 298.15 K (Hartree): -365.068783
Heat capacity at 298.15 K (cal/mol K): 29.903
Atomization energy at 0 K (kcal/mol): -1760.10626919
Atomization energy at 298.15 K (kcal/mol): -1772.136871738
Atomization enthalpy at 298.15 K (kcal/mol): -1782.806407265
Atomization free energy at 298.15 K (kcal/mol): -1632.938432795