Molecule SMILES: c1(c(oc(=O)o1)O)N
Rotational constants A, B, C (GHz): 3.5714, 1.98328, 1.2841
Dipole moment mu (Debye): 3.2353
Isotropic polarizability alpha (Bohr^3): 49.38
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 846.1286
Zero-point vibrational energy (Hartree): 0.071492
Internal energy at 0 K (Hartree): -471.711417
Internal energy at 298.15 K (Hartree): -471.704208
Enthalpy at 298.15 K (Hartree): -471.703264
Free energy at 298.15 K (Hartree): -471.743015
Heat capacity at 298.15 K (cal/mol K): 25.652
Atomization energy at 0 K (kcal/mol): -1147.152340445
Atomization energy at 298.15 K (kcal/mol): -1152.404590775
Atomization enthalpy at 298.15 K (kcal/mol): -1158.330158262
Atomization free energy at 298.15 K (kcal/mol): -1072.574778322