Molecule SMILES: CC12CC1(C#N)C1CN21
Rotational constants A, B, C (GHz): 2.52901, 1.60059, 1.33968
Dipole moment mu (Debye): 2.9737
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1017.5591
Zero-point vibrational energy (Hartree): 0.136367
Internal energy at 0 K (Hartree): -380.82931
Internal energy at 298.15 K (Hartree): -380.821457
Enthalpy at 298.15 K (Hartree): -380.820513
Free energy at 298.15 K (Hartree): -380.861477
Heat capacity at 298.15 K (cal/mol K): 30.353
Atomization energy at 0 K (kcal/mol): -1714.3545880001
Atomization energy at 298.15 K (kcal/mol): -1724.5365490341
Atomization enthalpy at 298.15 K (kcal/mol): -1734.019465042
Atomization free energy at 298.15 K (kcal/mol): -1598.295543432