Molecule SMILES: CC1(CC1)C1CC2CN12
Rotational constants A, B, C (GHz): 2.9804, 1.34648, 1.19088
Dipole moment mu (Debye): 1.4336
Isotropic polarizability alpha (Bohr^3): 84.63
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1157.2249
Zero-point vibrational energy (Hartree): 0.194783
Internal energy at 0 K (Hartree): -367.152277
Internal energy at 298.15 K (Hartree): -367.14372
Enthalpy at 298.15 K (Hartree): -367.142776
Free energy at 298.15 K (Hartree): -367.185181
Heat capacity at 298.15 K (cal/mol K): 34.049
Atomization energy at 0 K (kcal/mol): -2064.9382187191
Atomization energy at 298.15 K (kcal/mol): -2079.1218046461
Atomization enthalpy at 298.15 K (kcal/mol): -2091.569700679
Atomization free energy at 298.15 K (kcal/mol): -1916.2223507731