Molecule SMILES: CC12CNC1(CO2)C#N
Rotational constants A, B, C (GHz): 2.39098, 1.50381, 1.4532
Dipole moment mu (Debye): 2.4144
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1016.0629
Zero-point vibrational energy (Hartree): 0.135757
Internal energy at 0 K (Hartree): -417.976271
Internal energy at 298.15 K (Hartree): -417.967962
Enthalpy at 298.15 K (Hartree): -417.967018
Free energy at 298.15 K (Hartree): -418.009068
Heat capacity at 298.15 K (cal/mol K): 31.149
Atomization energy at 0 K (kcal/mol): -1669.898085386
Atomization energy at 298.15 K (kcal/mol): -1679.7932748071
Atomization enthalpy at 298.15 K (kcal/mol): -1689.276190815
Atomization free energy at 298.15 K (kcal/mol): -1553.978347816