Molecule SMILES: c12c(non1)onn2
Rotational constants A, B, C (GHz): 5.4915, 2.37128, 1.65614
Dipole moment mu (Debye): 1.3054
Isotropic polarizability alpha (Bohr^3): 49.01
HOMO energy (Hartree): -0.3119
LUMO energy (Hartree): -0.1328
HOMO-LUMO gap (Hartree): 0.1791
Electronic spatial extent r2 (Bohr^2): 644.9344
Zero-point vibrational energy (Hartree): 0.036614
Internal energy at 0 K (Hartree): -445.451882
Internal energy at 298.15 K (Hartree): -445.446612
Enthalpy at 298.15 K (Hartree): -445.445668
Free energy at 298.15 K (Hartree): -445.481324
Heat capacity at 298.15 K (cal/mol K): 18.857
Atomization energy at 0 K (kcal/mol): -811.830983624
Atomization energy at 298.15 K (kcal/mol): -815.633688164
Atomization enthalpy at 298.15 K (kcal/mol): -819.780267636
Atomization free energy at 298.15 K (kcal/mol): -755.544681342