Molecule SMILES: c1(c(oc(n1)O)O)N
Rotational constants A, B, C (GHz): 3.64979, 1.89612, 1.25433
Dipole moment mu (Debye): 2.2763
Isotropic polarizability alpha (Bohr^3): 52.86
HOMO energy (Hartree): -0.187
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 874.5187
Zero-point vibrational energy (Hartree): 0.084126
Internal energy at 0 K (Hartree): -451.817343
Internal energy at 298.15 K (Hartree): -451.810032
Enthalpy at 298.15 K (Hartree): -451.809088
Free energy at 298.15 K (Hartree): -451.848531
Heat capacity at 298.15 K (cal/mol K): 27.043
Atomization energy at 0 K (kcal/mol): -1201.350920284
Atomization energy at 298.15 K (kcal/mol): -1207.42771744
Atomization enthalpy at 298.15 K (kcal/mol): -1213.946280932
Atomization free energy at 298.15 K (kcal/mol): -1119.778515338