Molecule SMILES: CC12CC1C(C)(C2)C#N
Rotational constants A, B, C (GHz): 2.6474, 1.36099, 1.09421
Dipole moment mu (Debye): 4.0506
Isotropic polarizability alpha (Bohr^3): 83.52
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1189.7579
Zero-point vibrational energy (Hartree): 0.17023
Internal energy at 0 K (Hartree): -366.011297
Internal energy at 298.15 K (Hartree): -366.002277
Enthalpy at 298.15 K (Hartree): -366.001333
Free energy at 298.15 K (Hartree): -366.044478
Heat capacity at 298.15 K (cal/mol K): 34.728
Atomization energy at 0 K (kcal/mol): -1976.8146198131
Atomization energy at 298.15 K (kcal/mol): -1988.9305635851
Atomization enthalpy at 298.15 K (kcal/mol): -2000.192467608
Atomization free energy at 298.15 K (kcal/mol): -1841.6435336321