Molecule SMILES: CC1(NC1C#N)C#N
Rotational constants A, B, C (GHz): 4.49486, 1.33422, 1.23957
Dipole moment mu (Debye): 1.3959
Isotropic polarizability alpha (Bohr^3): 64.62
HOMO energy (Hartree): -0.3008
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 960.3563
Zero-point vibrational energy (Hartree): 0.095118
Internal energy at 0 K (Hartree): -357.641102
Internal energy at 298.15 K (Hartree): -357.633312
Enthalpy at 298.15 K (Hartree): -357.632368
Free energy at 298.15 K (Hartree): -357.673277
Heat capacity at 298.15 K (cal/mol K): 27.464
Atomization energy at 0 K (kcal/mol): -1351.838873646
Atomization energy at 298.15 K (kcal/mol): -1358.504901753
Atomization enthalpy at 298.15 K (kcal/mol): -1365.61646125
Atomization free energy at 298.15 K (kcal/mol): -1264.660303294