Molecule SMILES: C1Oc2c(n[nH]c2O1)N
Rotational constants A, B, C (GHz): 3.3915, 1.60335, 1.10237
Dipole moment mu (Debye): 1.3867
Isotropic polarizability alpha (Bohr^3): 64.12
HOMO energy (Hartree): -0.1923
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1011.9782
Zero-point vibrational energy (Hartree): 0.103482
Internal energy at 0 K (Hartree): -469.975792
Internal energy at 298.15 K (Hartree): -469.968362
Enthalpy at 298.15 K (Hartree): -469.967418
Free energy at 298.15 K (Hartree): -470.007532
Heat capacity at 298.15 K (cal/mol K): 27.849
Atomization energy at 0 K (kcal/mol): -1384.660104382
Atomization energy at 298.15 K (kcal/mol): -1392.439960964
Atomization enthalpy at 298.15 K (kcal/mol): -1400.143888957
Atomization free energy at 298.15 K (kcal/mol): -1287.569401866