Molecule SMILES: CC12CC1C1(NC21)C#N
Rotational constants A, B, C (GHz): 3.49625, 1.20465, 1.15866
Dipole moment mu (Debye): 3.7538
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1124.3857
Zero-point vibrational energy (Hartree): 0.135896
Internal energy at 0 K (Hartree): -380.804126
Internal energy at 298.15 K (Hartree): -380.796235
Enthalpy at 298.15 K (Hartree): -380.795291
Free energy at 298.15 K (Hartree): -380.836281
Heat capacity at 298.15 K (cal/mol K): 30.853
Atomization energy at 0 K (kcal/mol): -1698.551401344
Atomization energy at 298.15 K (kcal/mol): -1708.7095170361
Atomization enthalpy at 298.15 K (kcal/mol): -1718.192433044
Atomization free energy at 298.15 K (kcal/mol): -1582.4848266681