Molecule SMILES: CC1C=CC2=CC=CN12
Rotational constants A, B, C (GHz): 3.16322, 1.69746, 1.17782
Dipole moment mu (Debye): 1.8878
Isotropic polarizability alpha (Bohr^3): 86.96
HOMO energy (Hartree): -0.1839
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.1747
Electronic spatial extent r2 (Bohr^2): 1044.6639
Zero-point vibrational energy (Hartree): 0.150426
Internal energy at 0 K (Hartree): -364.865291
Internal energy at 298.15 K (Hartree): -364.858017
Enthalpy at 298.15 K (Hartree): -364.857073
Free energy at 298.15 K (Hartree): -364.896807
Heat capacity at 298.15 K (cal/mol K): 29.242
Atomization energy at 0 K (kcal/mol): -1885.5371606731
Atomization energy at 298.15 K (kcal/mol): -1896.9716296711
Atomization enthalpy at 298.15 K (kcal/mol): -1907.047541684
Atomization free energy at 298.15 K (kcal/mol): -1762.6922337791