Molecule SMILES: C1C2CCC3(CC3)CN12
Rotational constants A, B, C (GHz): 2.89175, 1.47908, 1.2567
Dipole moment mu (Debye): 1.3695
Isotropic polarizability alpha (Bohr^3): 84.96
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1105.172
Zero-point vibrational energy (Hartree): 0.196954
Internal energy at 0 K (Hartree): -367.182846
Internal energy at 298.15 K (Hartree): -367.174981
Enthalpy at 298.15 K (Hartree): -367.174037
Free energy at 298.15 K (Hartree): -367.21487
Heat capacity at 298.15 K (cal/mol K): 32.302
Atomization energy at 0 K (kcal/mol): -2084.12054134
Atomization energy at 298.15 K (kcal/mol): -2098.7383634951
Atomization enthalpy at 298.15 K (kcal/mol): -2111.186259528
Atomization free energy at 298.15 K (kcal/mol): -1934.8524654741