Molecule SMILES: CC1C2C1C1=CC=CN21
Rotational constants A, B, C (GHz): 4.62768, 1.23627, 1.13167
Dipole moment mu (Debye): 2.0765
Isotropic polarizability alpha (Bohr^3): 83.78
HOMO energy (Hartree): -0.1964
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1126.5031
Zero-point vibrational energy (Hartree): 0.14959
Internal energy at 0 K (Hartree): -364.78517
Internal energy at 298.15 K (Hartree): -364.777941
Enthalpy at 298.15 K (Hartree): -364.776996
Free energy at 298.15 K (Hartree): -364.816638
Heat capacity at 298.15 K (cal/mol K): 29.038
Atomization energy at 0 K (kcal/mol): -1835.2605120841
Atomization energy at 298.15 K (kcal/mol): -1846.7232189871
Atomization enthalpy at 298.15 K (kcal/mol): -1856.798503491
Atomization free energy at 298.15 K (kcal/mol): -1712.3854647581