Molecule SMILES: CC1(CN1)C#N
Rotational constants A, B, C (GHz): 5.87456, 3.17277, 2.45596
Dipole moment mu (Debye): 4.9191
Isotropic polarizability alpha (Bohr^3): 50.81
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 541.8201
Zero-point vibrational energy (Hartree): 0.096715
Internal energy at 0 K (Hartree): -265.399968
Internal energy at 298.15 K (Hartree): -265.393944
Enthalpy at 298.15 K (Hartree): -265.393
Free energy at 298.15 K (Hartree): -265.429201
Heat capacity at 298.15 K (cal/mol K): 21.524
Atomization energy at 0 K (kcal/mol): -1156.82539168
Atomization energy at 298.15 K (kcal/mol): -1163.710420428
Atomization enthalpy at 298.15 K (kcal/mol): -1170.230238938
Atomization free energy at 298.15 K (kcal/mol): -1079.677552693