Molecule SMILES: OC1CC1N1C2CCC12
Rotational constants A, B, C (GHz): 3.71953, 1.11341, 1.02799
Dipole moment mu (Debye): 3.0471
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1233.5465
Zero-point vibrational energy (Hartree): 0.171379
Internal energy at 0 K (Hartree): -403.07439
Internal energy at 298.15 K (Hartree): -403.066331
Enthalpy at 298.15 K (Hartree): -403.065386
Free energy at 298.15 K (Hartree): -403.10739
Heat capacity at 298.15 K (cal/mol K): 31.954
Atomization energy at 0 K (kcal/mol): -1879.730192387
Atomization energy at 298.15 K (kcal/mol): -1892.448544799
Atomization enthalpy at 298.15 K (kcal/mol): -1903.709821313
Atomization free energy at 298.15 K (kcal/mol): -1744.1895034051