Molecule SMILES: CC12C(C#N)C1C1CN21
Rotational constants A, B, C (GHz): 2.52673, 1.62969, 1.25483
Dipole moment mu (Debye): 3.7385
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1038.6839
Zero-point vibrational energy (Hartree): 0.135792
Internal energy at 0 K (Hartree): -380.795995
Internal energy at 298.15 K (Hartree): -380.788114
Enthalpy at 298.15 K (Hartree): -380.78717
Free energy at 298.15 K (Hartree): -380.828135
Heat capacity at 298.15 K (cal/mol K): 30.54
Atomization energy at 0 K (kcal/mol): -1693.449125665
Atomization energy at 298.15 K (kcal/mol): -1703.6135164471
Atomization enthalpy at 298.15 K (kcal/mol): -1713.096432455
Atomization free energy at 298.15 K (kcal/mol): -1577.373138354