Molecule SMILES: C1C2C3C=CC2C2C3N12
Rotational constants A, B, C (GHz): 3.5052, 1.95813, 1.94717
Dipole moment mu (Debye): 1.526
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 811.1907
Zero-point vibrational energy (Hartree): 0.15297
Internal energy at 0 K (Hartree): -364.804012
Internal energy at 298.15 K (Hartree): -364.798545
Enthalpy at 298.15 K (Hartree): -364.797601
Free energy at 298.15 K (Hartree): -364.833376
Heat capacity at 298.15 K (cal/mol K): 24.849
Atomization energy at 0 K (kcal/mol): -1847.0840366621
Atomization energy at 298.15 K (kcal/mol): -1859.6524144231
Atomization enthalpy at 298.15 K (kcal/mol): -1869.728326436
Atomization free energy at 298.15 K (kcal/mol): -1722.8887104001