Molecule SMILES: C(=O)c1c(oc(n1)O)N
Rotational constants A, B, C (GHz): 2.57872, 1.41225, 0.91325
Dipole moment mu (Debye): 4.877
Isotropic polarizability alpha (Bohr^3): 65.99
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.1809
Electronic spatial extent r2 (Bohr^2): 1161.6741
Zero-point vibrational energy (Hartree): 0.089274
Internal energy at 0 K (Hartree): -489.92635
Internal energy at 298.15 K (Hartree): -489.918424
Enthalpy at 298.15 K (Hartree): -489.91748
Free energy at 298.15 K (Hartree): -489.958852
Heat capacity at 298.15 K (cal/mol K): 29.046
Atomization energy at 0 K (kcal/mol): -1365.9057428991
Atomization energy at 298.15 K (kcal/mol): -1372.485802273
Atomization enthalpy at 298.15 K (kcal/mol): -1379.596734261
Atomization free energy at 298.15 K (kcal/mol): -1276.030766374