Molecule SMILES: CC12CN1C(CC2)C#N
Rotational constants A, B, C (GHz): 2.75729, 1.31467, 1.23375
Dipole moment mu (Debye): 4.8251
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1122.1862
Zero-point vibrational energy (Hartree): 0.160502
Internal energy at 0 K (Hartree): -382.076747
Internal energy at 298.15 K (Hartree): -382.068504
Enthalpy at 298.15 K (Hartree): -382.06756
Free energy at 298.15 K (Hartree): -382.109429
Heat capacity at 298.15 K (cal/mol K): 31.897
Atomization energy at 0 K (kcal/mol): -1869.280912519
Atomization energy at 298.15 K (kcal/mol): -1880.9952505311
Atomization enthalpy at 298.15 K (kcal/mol): -1891.664158549
Atomization free energy at 298.15 K (kcal/mol): -1740.174073314