Molecule SMILES: CC1C2N3CC2(C#N)C13
Rotational constants A, B, C (GHz): 3.21034, 1.3917, 1.10546
Dipole moment mu (Debye): 2.5971
Isotropic polarizability alpha (Bohr^3): 78
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1106.0634
Zero-point vibrational energy (Hartree): 0.1365
Internal energy at 0 K (Hartree): -380.788938
Internal energy at 298.15 K (Hartree): -380.781352
Enthalpy at 298.15 K (Hartree): -380.780408
Free energy at 298.15 K (Hartree): -380.820954
Heat capacity at 298.15 K (cal/mol K): 29.296
Atomization energy at 0 K (kcal/mol): -1689.020794652
Atomization energy at 298.15 K (kcal/mol): -1699.3703005891
Atomization enthalpy at 298.15 K (kcal/mol): -1708.853216597
Atomization free energy at 298.15 K (kcal/mol): -1572.866996225