Molecule SMILES: c1c(c(=O)oc(n1)O)N
Rotational constants A, B, C (GHz): 3.32121, 1.45403, 1.01238
Dipole moment mu (Debye): 1.1914
Isotropic polarizability alpha (Bohr^3): 66.28
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.1637
Electronic spatial extent r2 (Bohr^2): 1066.1198
Zero-point vibrational energy (Hartree): 0.09028
Internal energy at 0 K (Hartree): -489.950435
Internal energy at 298.15 K (Hartree): -489.94294
Enthalpy at 298.15 K (Hartree): -489.941996
Free energy at 298.15 K (Hartree): -489.982273
Heat capacity at 298.15 K (cal/mol K): 28.483
Atomization energy at 0 K (kcal/mol): -1381.0192971641
Atomization energy at 298.15 K (kcal/mol): -1387.869812917
Atomization enthalpy at 298.15 K (kcal/mol): -1394.9807449051
Atomization free energy at 298.15 K (kcal/mol): -1290.727654663