Molecule SMILES: CC1C2C(C)NC12C#N
Rotational constants A, B, C (GHz): 2.80162, 1.28819, 1.04504
Dipole moment mu (Debye): 3.9657
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1203.8641
Zero-point vibrational energy (Hartree): 0.159453
Internal energy at 0 K (Hartree): -382.044842
Internal energy at 298.15 K (Hartree): -382.035979
Enthalpy at 298.15 K (Hartree): -382.035035
Free energy at 298.15 K (Hartree): -382.078031
Heat capacity at 298.15 K (cal/mol K): 33.646
Atomization energy at 0 K (kcal/mol): -1849.2602378741
Atomization energy at 298.15 K (kcal/mol): -1860.5855203061
Atomization enthalpy at 298.15 K (kcal/mol): -1871.254428324
Atomization free energy at 298.15 K (kcal/mol): -1720.4715457321