Molecule SMILES: CC1C2CC2(C)C2CN12
Rotational constants A, B, C (GHz): 2.58675, 1.60086, 1.30008
Dipole moment mu (Debye): 1.5061
Isotropic polarizability alpha (Bohr^3): 84.97
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0917
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1102.2335
Zero-point vibrational energy (Hartree): 0.195192
Internal energy at 0 K (Hartree): -367.191335
Internal energy at 298.15 K (Hartree): -367.182933
Enthalpy at 298.15 K (Hartree): -367.181989
Free energy at 298.15 K (Hartree): -367.223616
Heat capacity at 298.15 K (cal/mol K): 34.028
Atomization energy at 0 K (kcal/mol): -2089.447465241
Atomization energy at 298.15 K (kcal/mol): -2103.7283150631
Atomization enthalpy at 298.15 K (kcal/mol): -2116.176211096
Atomization free energy at 298.15 K (kcal/mol): -1940.3406591881