Molecule SMILES: CC1C2CN(C)C12C#N
Rotational constants A, B, C (GHz): 2.14193, 1.50411, 1.25719
Dipole moment mu (Debye): 4.6987
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1125.0777
Zero-point vibrational energy (Hartree): 0.158737
Internal energy at 0 K (Hartree): -382.038468
Internal energy at 298.15 K (Hartree): -382.029427
Enthalpy at 298.15 K (Hartree): -382.028482
Free energy at 298.15 K (Hartree): -382.071932
Heat capacity at 298.15 K (cal/mol K): 33.577
Atomization energy at 0 K (kcal/mol): -1845.2604955081
Atomization energy at 298.15 K (kcal/mol): -1856.4740813381
Atomization enthalpy at 298.15 K (kcal/mol): -1867.142361847
Atomization free energy at 298.15 K (kcal/mol): -1716.644368341