Molecule SMILES: c1coc2c1c(no2)N
Rotational constants A, B, C (GHz): 3.6344, 1.62935, 1.12648
Dipole moment mu (Debye): 3.9314
Isotropic polarizability alpha (Bohr^3): 65.2
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 979.3957
Zero-point vibrational energy (Hartree): 0.091781
Internal energy at 0 K (Hartree): -452.733622
Internal energy at 298.15 K (Hartree): -452.727078
Enthalpy at 298.15 K (Hartree): -452.726134
Free energy at 298.15 K (Hartree): -452.764388
Heat capacity at 298.15 K (cal/mol K): 25.833
Atomization energy at 0 K (kcal/mol): -1381.64304111
Atomization energy at 298.15 K (kcal/mol): -1389.090945431
Atomization enthalpy at 298.15 K (kcal/mol): -1396.201877419
Atomization free energy at 298.15 K (kcal/mol): -1290.934732633