Molecule SMILES: C1CCC(C1)(C#N)C#N
Rotational constants A, B, C (GHz): 2.2651, 1.49067, 1.18646
Dipole moment mu (Debye): 4.8842
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.3266
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1101.6414
Zero-point vibrational energy (Hartree): 0.137546
Internal energy at 0 K (Hartree): -380.911398
Internal energy at 298.15 K (Hartree): -380.902862
Enthalpy at 298.15 K (Hartree): -380.901918
Free energy at 298.15 K (Hartree): -380.945281
Heat capacity at 298.15 K (cal/mol K): 30.847
Atomization energy at 0 K (kcal/mol): -1765.8655467921
Atomization energy at 298.15 K (kcal/mol): -1775.6189191791
Atomization enthalpy at 298.15 K (kcal/mol): -1785.101835187
Atomization free energy at 298.15 K (kcal/mol): -1650.8833076681