Molecule SMILES: C1CC(NC1)(C#N)C#N
Rotational constants A, B, C (GHz): 2.27895, 1.53117, 1.20141
Dipole moment mu (Debye): 4.5837
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1075.1386
Zero-point vibrational energy (Hartree): 0.126004
Internal energy at 0 K (Hartree): -396.948378
Internal energy at 298.15 K (Hartree): -396.939868
Enthalpy at 298.15 K (Hartree): -396.938924
Free energy at 298.15 K (Hartree): -396.983075
Heat capacity at 298.15 K (cal/mol K): 30.229
Atomization energy at 0 K (kcal/mol): -1640.466658268
Atomization energy at 298.15 K (kcal/mol): -1649.347165636
Atomization enthalpy at 298.15 K (kcal/mol): -1658.237085639
Atomization free energy at 298.15 K (kcal/mol): -1532.372585437