Molecule SMILES: CC1(CN1)C#CC#N
Rotational constants A, B, C (GHz): 5.82145, 0.93409, 0.85891
Dipole moment mu (Debye): 6.1679
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1288.0466
Zero-point vibrational energy (Hartree): 0.106841
Internal energy at 0 K (Hartree): -341.546621
Internal energy at 298.15 K (Hartree): -341.538649
Enthalpy at 298.15 K (Hartree): -341.537705
Free energy at 298.15 K (Hartree): -341.579315
Heat capacity at 298.15 K (cal/mol K): 28.405
Atomization energy at 0 K (kcal/mol): -1441.155367161
Atomization energy at 298.15 K (kcal/mol): -1448.5963688831
Atomization enthalpy at 298.15 K (kcal/mol): -1456.300924385
Atomization free energy at 298.15 K (kcal/mol): -1347.925100013