Molecule SMILES: CC(CCC#N)C#N
Rotational constants A, B, C (GHz): 4.71757, 0.90165, 0.78875
Dipole moment mu (Debye): 4.3246
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.3275
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.3361
Electronic spatial extent r2 (Bohr^2): 1363.223
Zero-point vibrational energy (Hartree): 0.129999
Internal energy at 0 K (Hartree): -342.821972
Internal energy at 298.15 K (Hartree): -342.813125
Enthalpy at 298.15 K (Hartree): -342.812181
Free energy at 298.15 K (Hartree): -342.856172
Heat capacity at 298.15 K (cal/mol K): 30.431
Atomization energy at 0 K (kcal/mol): -1613.5979779061
Atomization energy at 298.15 K (kcal/mol): -1622.2670147411
Atomization enthalpy at 298.15 K (kcal/mol): -1631.157562253
Atomization free energy at 298.15 K (kcal/mol): -1507.9417775401