Molecule SMILES: c1coc(c1N)N(=O)=O
Rotational constants A, B, C (GHz): 2.80595, 1.71032, 1.06312
Dipole moment mu (Debye): 6.0381
Isotropic polarizability alpha (Bohr^3): 69.31
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0697
HOMO-LUMO gap (Hartree): 0.1614
Electronic spatial extent r2 (Bohr^2): 1020.7215
Zero-point vibrational energy (Hartree): 0.08982
Internal energy at 0 K (Hartree): -489.829281
Internal energy at 298.15 K (Hartree): -489.821948
Enthalpy at 298.15 K (Hartree): -489.821004
Free energy at 298.15 K (Hartree): -489.861169
Heat capacity at 298.15 K (cal/mol K): 27.487
Atomization energy at 0 K (kcal/mol): -1304.994071778
Atomization energy at 298.15 K (kcal/mol): -1311.946243989
Atomization enthalpy at 298.15 K (kcal/mol): -1319.057175977
Atomization free energy at 298.15 K (kcal/mol): -1214.733804727