Molecule SMILES: CC1C2CC1C1(C)CN21
Rotational constants A, B, C (GHz): 3.25722, 1.42345, 1.31277
Dipole moment mu (Debye): 1.5071
Isotropic polarizability alpha (Bohr^3): 85.55
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0958
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1102.7423
Zero-point vibrational energy (Hartree): 0.195708
Internal energy at 0 K (Hartree): -367.161843
Internal energy at 298.15 K (Hartree): -367.153787
Enthalpy at 298.15 K (Hartree): -367.152843
Free energy at 298.15 K (Hartree): -367.193695
Heat capacity at 298.15 K (cal/mol K): 33.275
Atomization energy at 0 K (kcal/mol): -2070.940969813
Atomization energy at 298.15 K (kcal/mol): -2085.4389377491
Atomization enthalpy at 298.15 K (kcal/mol): -2097.886833782
Atomization free energy at 298.15 K (kcal/mol): -1921.5649623991