Molecule SMILES: c1c(oc(=O)nc1O)N
Rotational constants A, B, C (GHz): 2.1357, 1.86192, 0.99493
Dipole moment mu (Debye): 5.8384
Isotropic polarizability alpha (Bohr^3): 66.03
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1079.6645
Zero-point vibrational energy (Hartree): 0.090001
Internal energy at 0 K (Hartree): -489.970369
Internal energy at 298.15 K (Hartree): -489.962743
Enthalpy at 298.15 K (Hartree): -489.961799
Free energy at 298.15 K (Hartree): -490.002475
Heat capacity at 298.15 K (cal/mol K): 28.817
Atomization energy at 0 K (kcal/mol): -1393.52806157
Atomization energy at 298.15 K (kcal/mol): -1400.296373644
Atomization enthalpy at 298.15 K (kcal/mol): -1407.407305632
Atomization free energy at 298.15 K (kcal/mol): -1303.404591481