Molecule SMILES: CC1(CC#N)C2CN1C2
Rotational constants A, B, C (GHz): 3.2017, 1.26458, 1.12788
Dipole moment mu (Debye): 5.2909
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1141.0731
Zero-point vibrational energy (Hartree): 0.16003
Internal energy at 0 K (Hartree): -381.997
Internal energy at 298.15 K (Hartree): -381.988653
Enthalpy at 298.15 K (Hartree): -381.987709
Free energy at 298.15 K (Hartree): -382.030672
Heat capacity at 298.15 K (cal/mol K): 31.766
Atomization energy at 0 K (kcal/mol): -1819.238952296
Atomization energy at 298.15 K (kcal/mol): -1830.8880293721
Atomization enthalpy at 298.15 K (kcal/mol): -1841.55693739
Atomization free energy at 298.15 K (kcal/mol): -1690.753347001