Molecule SMILES: Cn1ccc2c1onc2
Rotational constants A, B, C (GHz): 3.29643, 1.74302, 1.1486
Dipole moment mu (Debye): 3.7406
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1000.4651
Zero-point vibrational energy (Hartree): 0.114879
Internal energy at 0 K (Hartree): -416.807058
Internal energy at 298.15 K (Hartree): -416.799854
Enthalpy at 298.15 K (Hartree): -416.79891
Free energy at 298.15 K (Hartree): -416.839107
Heat capacity at 298.15 K (cal/mol K): 26.915
Atomization energy at 0 K (kcal/mol): -1564.058024883
Atomization energy at 298.15 K (kcal/mol): -1572.869506261
Atomization enthalpy at 298.15 K (kcal/mol): -1581.166430259
Atomization free energy at 298.15 K (kcal/mol): -1461.039872353