Molecule SMILES: Cn1cc2c(n1)ocn2
Rotational constants A, B, C (GHz): 5.42009, 1.33854, 1.08077
Dipole moment mu (Debye): 2.2904
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1044.3843
Zero-point vibrational energy (Hartree): 0.104021
Internal energy at 0 K (Hartree): -432.88293
Internal energy at 298.15 K (Hartree): -432.876022
Enthalpy at 298.15 K (Hartree): -432.875078
Free energy at 298.15 K (Hartree): -432.916211
Heat capacity at 298.15 K (cal/mol K): 25.219
Atomization energy at 0 K (kcal/mol): -1463.064216387
Atomization energy at 298.15 K (kcal/mol): -1471.172260176
Atomization enthalpy at 298.15 K (kcal/mol): -1478.876188169
Atomization free energy at 298.15 K (kcal/mol): -1367.196528912