Molecule SMILES: CC1CCC2NC12C#N
Rotational constants A, B, C (GHz): 2.42362, 1.57447, 1.15679
Dipole moment mu (Debye): 3.3469
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1112.7279
Zero-point vibrational energy (Hartree): 0.161354
Internal energy at 0 K (Hartree): -382.084978
Internal energy at 298.15 K (Hartree): -382.076767
Enthalpy at 298.15 K (Hartree): -382.075823
Free energy at 298.15 K (Hartree): -382.117534
Heat capacity at 298.15 K (cal/mol K): 31.805
Atomization energy at 0 K (kcal/mol): -1874.445939098
Atomization energy at 298.15 K (kcal/mol): -1886.1803573981
Atomization enthalpy at 298.15 K (kcal/mol): -1896.849265416
Atomization free energy at 298.15 K (kcal/mol): -1745.260033759