Molecule SMILES: CC1C=CC2=CON=C12
Rotational constants A, B, C (GHz): 3.18915, 1.64083, 1.14985
Dipole moment mu (Debye): 3.1131
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1030.9231
Zero-point vibrational energy (Hartree): 0.126355
Internal energy at 0 K (Hartree): -400.751341
Internal energy at 298.15 K (Hartree): -400.744378
Enthalpy at 298.15 K (Hartree): -400.743434
Free energy at 298.15 K (Hartree): -400.782649
Heat capacity at 298.15 K (cal/mol K): 27.397
Atomization energy at 0 K (kcal/mol): -1677.6992772741
Atomization energy at 298.15 K (kcal/mol): -1687.5511685741
Atomization enthalpy at 298.15 K (kcal/mol): -1696.441088577
Atomization free energy at 298.15 K (kcal/mol): -1567.8387666081