Molecule SMILES: c1coc2c1cno2
Rotational constants A, B, C (GHz): 5.57879, 2.25676, 1.60678
Dipole moment mu (Debye): 3.4942
Isotropic polarizability alpha (Bohr^3): 56.63
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 703.5414
Zero-point vibrational energy (Hartree): 0.074771
Internal energy at 0 K (Hartree): -397.384789
Internal energy at 298.15 K (Hartree): -397.37966
Enthalpy at 298.15 K (Hartree): -397.378715
Free energy at 298.15 K (Hartree): -397.413932
Heat capacity at 298.15 K (cal/mol K): 20.026
Atomization energy at 0 K (kcal/mol): -1215.5420363191
Atomization energy at 298.15 K (kcal/mol): -1222.1007603871
Atomization enthalpy at 298.15 K (kcal/mol): -1228.025700365
Atomization free energy at 298.15 K (kcal/mol): -1139.935986945