Molecule SMILES: CC12CC3C(C#N)C1N23
Rotational constants A, B, C (GHz): 3.43108, 1.3001, 1.23156
Dipole moment mu (Debye): 2.5524
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1069.9923
Zero-point vibrational energy (Hartree): 0.137089
Internal energy at 0 K (Hartree): -380.834575
Internal energy at 298.15 K (Hartree): -380.826991
Enthalpy at 298.15 K (Hartree): -380.826047
Free energy at 298.15 K (Hartree): -380.866596
Heat capacity at 298.15 K (cal/mol K): 29.24
Atomization energy at 0 K (kcal/mol): -1717.658422885
Atomization energy at 298.15 K (kcal/mol): -1728.0091838401
Atomization enthalpy at 298.15 K (kcal/mol): -1737.492099848
Atomization free energy at 298.15 K (kcal/mol): -1601.5077620031