Molecule SMILES: CC12CN(C1)C2C#N
Rotational constants A, B, C (GHz): 3.43245, 1.87942, 1.51243
Dipole moment mu (Debye): 4.4866
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 870.5622
Zero-point vibrational energy (Hartree): 0.131318
Internal energy at 0 K (Hartree): -342.721952
Internal energy at 298.15 K (Hartree): -342.714827
Enthalpy at 298.15 K (Hartree): -342.713883
Free energy at 298.15 K (Hartree): -342.753136
Heat capacity at 298.15 K (cal/mol K): 27.153
Atomization energy at 0 K (kcal/mol): -1550.834527726
Atomization energy at 298.15 K (kcal/mol): -1560.5841350591
Atomization enthalpy at 298.15 K (kcal/mol): -1569.474682571
Atomization free energy at 298.15 K (kcal/mol): -1443.285760216