Molecule SMILES: C1Cc2c(nno2)OC1
Rotational constants A, B, C (GHz): 3.50307, 1.6315, 1.1561
Dipole moment mu (Debye): 5.3697
Isotropic polarizability alpha (Bohr^3): 66.99
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 993.2885
Zero-point vibrational energy (Hartree): 0.11496
Internal energy at 0 K (Hartree): -453.928953
Internal energy at 298.15 K (Hartree): -453.92236
Enthalpy at 298.15 K (Hartree): -453.921416
Free energy at 298.15 K (Hartree): -453.959993
Heat capacity at 298.15 K (cal/mol K): 25.739
Atomization energy at 0 K (kcal/mol): -1503.8723816751
Atomization energy at 298.15 K (kcal/mol): -1513.0666435431
Atomization enthalpy at 298.15 K (kcal/mol): -1521.363567541
Atomization free energy at 298.15 K (kcal/mol): -1399.965048892