Molecule SMILES: c1c(ncnc1O)O
Rotational constants A, B, C (GHz): 4.31714, 1.88156, 1.31043
Dipole moment mu (Debye): 0.2116
Isotropic polarizability alpha (Bohr^3): 58.75
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 838.1371
Zero-point vibrational energy (Hartree): 0.08701
Internal energy at 0 K (Hartree): -414.741166
Internal energy at 298.15 K (Hartree): -414.735196
Enthalpy at 298.15 K (Hartree): -414.734251
Free energy at 298.15 K (Hartree): -414.771222
Heat capacity at 298.15 K (cal/mol K): 23.05
Atomization energy at 0 K (kcal/mol): -1290.2250199541
Atomization energy at 298.15 K (kcal/mol): -1297.143934188
Atomization enthalpy at 298.15 K (kcal/mol): -1303.661870171
Atomization free energy at 298.15 K (kcal/mol): -1208.198298492