Molecule SMILES: CC1C2C(C)C(C#N)N12
Rotational constants A, B, C (GHz): 2.04941, 1.6551, 1.38552
Dipole moment mu (Debye): 3.8943
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1063.7891
Zero-point vibrational energy (Hartree): 0.159309
Internal energy at 0 K (Hartree): -382.036488
Internal energy at 298.15 K (Hartree): -382.027641
Enthalpy at 298.15 K (Hartree): -382.026697
Free energy at 298.15 K (Hartree): -382.069722
Heat capacity at 298.15 K (cal/mol K): 33.169
Atomization energy at 0 K (kcal/mol): -1844.0180276881
Atomization energy at 298.15 K (kcal/mol): -1855.3533502641
Atomization enthalpy at 298.15 K (kcal/mol): -1866.022258282
Atomization free energy at 298.15 K (kcal/mol): -1715.2575734511