Molecule SMILES: CC1C2CC3(CC3)CN12
Rotational constants A, B, C (GHz): 2.94436, 1.38561, 1.28008
Dipole moment mu (Debye): 1.5213
Isotropic polarizability alpha (Bohr^3): 85
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1120.9629
Zero-point vibrational energy (Hartree): 0.195714
Internal energy at 0 K (Hartree): -367.18303
Internal energy at 298.15 K (Hartree): -367.174708
Enthalpy at 298.15 K (Hartree): -367.173763
Free energy at 298.15 K (Hartree): -367.215615
Heat capacity at 298.15 K (cal/mol K): 33.345
Atomization energy at 0 K (kcal/mol): -2084.236002996
Atomization energy at 298.15 K (kcal/mol): -2098.5670535381
Atomization enthalpy at 298.15 K (kcal/mol): -2111.014322062
Atomization free energy at 298.15 K (kcal/mol): -1935.3199596791