Molecule SMILES: c12c(nno1)onn2
Rotational constants A, B, C (GHz): 5.70687, 2.37361, 1.67637
Dipole moment mu (Debye): 0.0001
Isotropic polarizability alpha (Bohr^3): 48.18
HOMO energy (Hartree): -0.298
LUMO energy (Hartree): -0.1206
HOMO-LUMO gap (Hartree): 0.1774
Electronic spatial extent r2 (Bohr^2): 638.9117
Zero-point vibrational energy (Hartree): 0.036644
Internal energy at 0 K (Hartree): -445.469261
Internal energy at 298.15 K (Hartree): -445.464068
Enthalpy at 298.15 K (Hartree): -445.463124
Free energy at 298.15 K (Hartree): -445.498474
Heat capacity at 298.15 K (cal/mol K): 18.898
Atomization energy at 0 K (kcal/mol): -822.736462535
Atomization energy at 298.15 K (kcal/mol): -826.587485268
Atomization enthalpy at 298.15 K (kcal/mol): -830.73406474
Atomization free energy at 298.15 K (kcal/mol): -766.306460692