Molecule SMILES: CC1C2CC1C(N2)C#N
Rotational constants A, B, C (GHz): 4.08227, 1.1269, 1.07362
Dipole moment mu (Debye): 5.1436
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1182.3631
Zero-point vibrational energy (Hartree): 0.161782
Internal energy at 0 K (Hartree): -382.058438
Internal energy at 298.15 K (Hartree): -382.050592
Enthalpy at 298.15 K (Hartree): -382.049648
Free energy at 298.15 K (Hartree): -382.090649
Heat capacity at 298.15 K (cal/mol K): 30.835
Atomization energy at 0 K (kcal/mol): -1857.7918502381
Atomization energy at 298.15 K (kcal/mol): -1869.7553093231
Atomization enthalpy at 298.15 K (kcal/mol): -1880.424217341
Atomization free energy at 298.15 K (kcal/mol): -1728.3894542941