Molecule SMILES: c1c2c([nH]c1O)ocn2
Rotational constants A, B, C (GHz): 5.38147, 1.29436, 1.0434
Dipole moment mu (Debye): 2.7179
Isotropic polarizability alpha (Bohr^3): 65.29
HOMO energy (Hartree): -0.1857
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1034.637
Zero-point vibrational energy (Hartree): 0.090923
Internal energy at 0 K (Hartree): -452.76925
Internal energy at 298.15 K (Hartree): -452.761917
Enthalpy at 298.15 K (Hartree): -452.760973
Free energy at 298.15 K (Hartree): -452.801848
Heat capacity at 298.15 K (cal/mol K): 26.835
Atomization energy at 0 K (kcal/mol): -1403.999931762
Atomization energy at 298.15 K (kcal/mol): -1410.9527314821
Atomization enthalpy at 298.15 K (kcal/mol): -1418.06366347
Atomization free energy at 298.15 K (kcal/mol): -1314.441219773