Molecule SMILES: CN1C2CC3C2OCC13
Rotational constants A, B, C (GHz): 2.74949, 1.94674, 1.53798
Dipole moment mu (Debye): 2.0216
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.205
LUMO energy (Hartree): 0.0906
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 944.2852
Zero-point vibrational energy (Hartree): 0.174137
Internal energy at 0 K (Hartree): -403.115866
Internal energy at 298.15 K (Hartree): -403.108987
Enthalpy at 298.15 K (Hartree): -403.108043
Free energy at 298.15 K (Hartree): -403.146712
Heat capacity at 298.15 K (cal/mol K): 28.9
Atomization energy at 0 K (kcal/mol): -1905.756755671
Atomization energy at 298.15 K (kcal/mol): -1919.2155687031
Atomization enthalpy at 298.15 K (kcal/mol): -1930.477472726
Atomization free energy at 298.15 K (kcal/mol): -1768.864412303