Molecule SMILES: C1Oc2c(oc(n2)N)O1
Rotational constants A, B, C (GHz): 5.09708, 1.33266, 1.07189
Dipole moment mu (Debye): 1.7431
Isotropic polarizability alpha (Bohr^3): 61.42
HOMO energy (Hartree): -0.1785
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 1029.7151
Zero-point vibrational energy (Hartree): 0.090958
Internal energy at 0 K (Hartree): -489.860334
Internal energy at 298.15 K (Hartree): -489.853356
Enthalpy at 298.15 K (Hartree): -489.852412
Free energy at 298.15 K (Hartree): -489.891622
Heat capacity at 298.15 K (cal/mol K): 26.338
Atomization energy at 0 K (kcal/mol): -1324.4801087551
Atomization energy at 298.15 K (kcal/mol): -1331.655046661
Atomization enthalpy at 298.15 K (kcal/mol): -1338.7659786491
Atomization free energy at 298.15 K (kcal/mol): -1233.843336304