Molecule SMILES: CC12CN1CC=C2C#N
Rotational constants A, B, C (GHz): 2.75556, 1.51508, 1.13656
Dipole moment mu (Debye): 3.3087
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 1084.7827
Zero-point vibrational energy (Hartree): 0.136623
Internal energy at 0 K (Hartree): -380.875185
Internal energy at 298.15 K (Hartree): -380.867206
Enthalpy at 298.15 K (Hartree): -380.866261
Free energy at 298.15 K (Hartree): -380.907529
Heat capacity at 298.15 K (cal/mol K): 30.467
Atomization energy at 0 K (kcal/mol): -1743.141563375
Atomization energy at 298.15 K (kcal/mol): -1753.2444582751
Atomization enthalpy at 298.15 K (kcal/mol): -1762.726746774
Atomization free energy at 298.15 K (kcal/mol): -1627.1935879