Molecule SMILES: c1coc2c1c(no2)O
Rotational constants A, B, C (GHz): 3.69145, 1.62844, 1.12997
Dipole moment mu (Debye): 2.3821
Isotropic polarizability alpha (Bohr^3): 61.05
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 957.3536
Zero-point vibrational energy (Hartree): 0.079596
Internal energy at 0 K (Hartree): -472.611355
Internal energy at 298.15 K (Hartree): -472.605169
Enthalpy at 298.15 K (Hartree): -472.604225
Free energy at 298.15 K (Hartree): -472.641886
Heat capacity at 298.15 K (cal/mol K): 24.308
Atomization energy at 0 K (kcal/mol): -1317.1903367021
Atomization energy at 298.15 K (kcal/mol): -1323.974336501
Atomization enthalpy at 298.15 K (kcal/mol): -1330.492272484
Atomization free energy at 298.15 K (kcal/mol): -1233.072127743