Molecule SMILES: CC12C3C1C1(C#N)C2N31
Rotational constants A, B, C (GHz): 4.64232, 1.20877, 1.16552
Dipole moment mu (Debye): 5.3448
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1069.2306
Zero-point vibrational energy (Hartree): 0.112126
Internal energy at 0 K (Hartree): -379.562873
Internal energy at 298.15 K (Hartree): -379.555572
Enthalpy at 298.15 K (Hartree): -379.554628
Free energy at 298.15 K (Hartree): -379.594524
Heat capacity at 298.15 K (cal/mol K): 28.037
Atomization energy at 0 K (kcal/mol): -1547.5055924811
Atomization energy at 298.15 K (kcal/mol): -1556.2568329951
Atomization enthalpy at 298.15 K (kcal/mol): -1564.553756993
Atomization free energy at 298.15 K (kcal/mol): -1444.4937150411