Molecule SMILES: CC1(CCC1C#N)C#N
Rotational constants A, B, C (GHz): 2.31821, 1.33902, 1.12186
Dipole moment mu (Debye): 4.4273
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.3176
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1147.7861
Zero-point vibrational energy (Hartree): 0.135991
Internal energy at 0 K (Hartree): -380.895665
Internal energy at 298.15 K (Hartree): -380.886852
Enthalpy at 298.15 K (Hartree): -380.885908
Free energy at 298.15 K (Hartree): -380.929231
Heat capacity at 298.15 K (cal/mol K): 32.256
Atomization energy at 0 K (kcal/mol): -1755.9929476951
Atomization energy at 298.15 K (kcal/mol): -1765.5725000891
Atomization enthalpy at 298.15 K (kcal/mol): -1775.055416097
Atomization free energy at 298.15 K (kcal/mol): -1640.8117882181