Molecule SMILES: CC1N2CCC12C1CO1
Rotational constants A, B, C (GHz): 2.8905, 1.30444, 1.12634
Dipole moment mu (Debye): 3.0814
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1175.1162
Zero-point vibrational energy (Hartree): 0.170737
Internal energy at 0 K (Hartree): -403.07852
Internal energy at 298.15 K (Hartree): -403.06997
Enthalpy at 298.15 K (Hartree): -403.069025
Free energy at 298.15 K (Hartree): -403.111886
Heat capacity at 298.15 K (cal/mol K): 32.486
Atomization energy at 0 K (kcal/mol): -1882.3218045571
Atomization energy at 298.15 K (kcal/mol): -1894.7320500501
Atomization enthalpy at 298.15 K (kcal/mol): -1905.993326564
Atomization free energy at 298.15 K (kcal/mol): -1747.0107838691