Molecule SMILES: CC12CN1CC2CC#N
Rotational constants A, B, C (GHz): 3.54165, 0.99654, 0.89882
Dipole moment mu (Debye): 3.7223
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1331.8577
Zero-point vibrational energy (Hartree): 0.159355
Internal energy at 0 K (Hartree): -382.046676
Internal energy at 298.15 K (Hartree): -382.037888
Enthalpy at 298.15 K (Hartree): -382.036944
Free energy at 298.15 K (Hartree): -382.080532
Heat capacity at 298.15 K (cal/mol K): 32.697
Atomization energy at 0 K (kcal/mol): -1850.41108938
Atomization energy at 298.15 K (kcal/mol): -1861.7834349871
Atomization enthalpy at 298.15 K (kcal/mol): -1872.452343005
Atomization free energy at 298.15 K (kcal/mol): -1722.040945741