Molecule SMILES: CC1C=CC2CC12C#N
Rotational constants A, B, C (GHz): 2.45485, 1.59425, 1.21571
Dipole moment mu (Debye): 4.2289
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1074.5664
Zero-point vibrational energy (Hartree): 0.14876
Internal energy at 0 K (Hartree): -364.832163
Internal energy at 298.15 K (Hartree): -364.82417
Enthalpy at 298.15 K (Hartree): -364.823226
Free energy at 298.15 K (Hartree): -364.864449
Heat capacity at 298.15 K (cal/mol K): 31.122
Atomization energy at 0 K (kcal/mol): -1864.749042521
Atomization energy at 298.15 K (kcal/mol): -1875.7323325481
Atomization enthalpy at 298.15 K (kcal/mol): -1885.808244561
Atomization free energy at 298.15 K (kcal/mol): -1742.3872975571