Molecule SMILES: CC1C=CC2=C1C=CN2
Rotational constants A, B, C (GHz): 3.18913, 1.59046, 1.12395
Dipole moment mu (Debye): 1.5015
Isotropic polarizability alpha (Bohr^3): 86.41
HOMO energy (Hartree): -0.1759
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1080.7084
Zero-point vibrational energy (Hartree): 0.150541
Internal energy at 0 K (Hartree): -364.857601
Internal energy at 298.15 K (Hartree): -364.85018
Enthalpy at 298.15 K (Hartree): -364.849235
Free energy at 298.15 K (Hartree): -364.889154
Heat capacity at 298.15 K (cal/mol K): 29.936
Atomization energy at 0 K (kcal/mol): -1880.711616463
Atomization energy at 298.15 K (kcal/mol): -1892.0538416381
Atomization enthalpy at 298.15 K (kcal/mol): -1902.129126142
Atomization free energy at 298.15 K (kcal/mol): -1757.8899074021