Molecule SMILES: CC1C2C3C1CC23C#N
Rotational constants A, B, C (GHz): 4.36911, 1.16256, 1.04679
Dipole moment mu (Debye): 4.6441
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 1169.1909
Zero-point vibrational energy (Hartree): 0.148812
Internal energy at 0 K (Hartree): -364.784993
Internal energy at 298.15 K (Hartree): -364.777376
Enthalpy at 298.15 K (Hartree): -364.776432
Free energy at 298.15 K (Hartree): -364.816871
Heat capacity at 298.15 K (cal/mol K): 30.054
Atomization energy at 0 K (kcal/mol): -1835.149442991
Atomization energy at 298.15 K (kcal/mol): -1846.3686764021
Atomization enthalpy at 298.15 K (kcal/mol): -1856.444588415
Atomization free energy at 298.15 K (kcal/mol): -1712.5316743551