Molecule SMILES: CC1C2CC(CC#N)N12
Rotational constants A, B, C (GHz): 2.88684, 1.16117, 1.03697
Dipole moment mu (Debye): 5.3732
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1225.3507
Zero-point vibrational energy (Hartree): 0.159851
Internal energy at 0 K (Hartree): -382.035796
Internal energy at 298.15 K (Hartree): -382.027229
Enthalpy at 298.15 K (Hartree): -382.026285
Free energy at 298.15 K (Hartree): -382.069423
Heat capacity at 298.15 K (cal/mol K): 32.298
Atomization energy at 0 K (kcal/mol): -1843.5837914601
Atomization energy at 298.15 K (kcal/mol): -1855.0948165561
Atomization enthalpy at 298.15 K (kcal/mol): -1865.763724574
Atomization free energy at 298.15 K (kcal/mol): -1715.06994826