Molecule SMILES: CC1(C#N)C2CC=CC12
Rotational constants A, B, C (GHz): 3.63562, 1.21139, 1.18089
Dipole moment mu (Debye): 4.5073
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1110.8512
Zero-point vibrational energy (Hartree): 0.148707
Internal energy at 0 K (Hartree): -364.830791
Internal energy at 298.15 K (Hartree): -364.822802
Enthalpy at 298.15 K (Hartree): -364.821858
Free energy at 298.15 K (Hartree): -364.862995
Heat capacity at 298.15 K (cal/mol K): 31.035
Atomization energy at 0 K (kcal/mol): -1863.888100173
Atomization energy at 298.15 K (kcal/mol): -1874.8739002361
Atomization enthalpy at 298.15 K (kcal/mol): -1884.949812249
Atomization free energy at 298.15 K (kcal/mol): -1741.474899471