Molecule SMILES: CC12CC(C1)C2(N)C#N
Rotational constants A, B, C (GHz): 2.34042, 1.51316, 1.44666
Dipole moment mu (Debye): 2.9902
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1048.6728
Zero-point vibrational energy (Hartree): 0.15984
Internal energy at 0 K (Hartree): -382.036825
Internal energy at 298.15 K (Hartree): -382.028201
Enthalpy at 298.15 K (Hartree): -382.027257
Free energy at 298.15 K (Hartree): -382.069516
Heat capacity at 298.15 K (cal/mol K): 33.547
Atomization energy at 0 K (kcal/mol): -1844.2294982211
Atomization energy at 298.15 K (kcal/mol): -1855.7047553041
Atomization enthalpy at 298.15 K (kcal/mol): -1866.373663322
Atomization free energy at 298.15 K (kcal/mol): -1715.1283065971