Molecule SMILES: c1c(oc(n1)OC=O)N
Rotational constants A, B, C (GHz): 6.69794, 0.87085, 0.77711
Dipole moment mu (Debye): 3.722
Isotropic polarizability alpha (Bohr^3): 63.36
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1354.3474
Zero-point vibrational energy (Hartree): 0.088942
Internal energy at 0 K (Hartree): -489.924518
Internal energy at 298.15 K (Hartree): -489.916417
Enthalpy at 298.15 K (Hartree): -489.915473
Free energy at 298.15 K (Hartree): -489.958239
Heat capacity at 298.15 K (cal/mol K): 27.973
Atomization energy at 0 K (kcal/mol): -1364.756146411
Atomization energy at 298.15 K (kcal/mol): -1371.22639171
Atomization enthalpy at 298.15 K (kcal/mol): -1378.3373236981
Atomization free energy at 298.15 K (kcal/mol): -1275.646103357