Molecule SMILES: c1coc(c1N(=O)=O)N
Rotational constants A, B, C (GHz): 2.93185, 1.61874, 1.04334
Dipole moment mu (Debye): 4.7242
Isotropic polarizability alpha (Bohr^3): 67.45
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): -0.0609
HOMO-LUMO gap (Hartree): 0.1593
Electronic spatial extent r2 (Bohr^2): 1031.7927
Zero-point vibrational energy (Hartree): 0.089582
Internal energy at 0 K (Hartree): -489.837858
Internal energy at 298.15 K (Hartree): -489.830476
Enthalpy at 298.15 K (Hartree): -489.829531
Free energy at 298.15 K (Hartree): -489.869765
Heat capacity at 298.15 K (cal/mol K): 27.709
Atomization energy at 0 K (kcal/mol): -1310.376216471
Atomization energy at 298.15 K (kcal/mol): -1317.297640741
Atomization enthalpy at 298.15 K (kcal/mol): -1324.40794522
Atomization free energy at 298.15 K (kcal/mol): -1220.127872091