Molecule SMILES: Cc1c(ncnc1O)O
Rotational constants A, B, C (GHz): 2.42365, 1.86442, 1.06069
Dipole moment mu (Debye): 0.2185
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1054.6918
Zero-point vibrational energy (Hartree): 0.114522
Internal energy at 0 K (Hartree): -454.035626
Internal energy at 298.15 K (Hartree): -454.027767
Enthalpy at 298.15 K (Hartree): -454.026823
Free energy at 298.15 K (Hartree): -454.069016
Heat capacity at 298.15 K (cal/mol K): 29.039
Atomization energy at 0 K (kcal/mol): -1570.810649232
Atomization energy at 298.15 K (kcal/mol): -1579.210484706
Atomization enthalpy at 298.15 K (kcal/mol): -1587.507408704
Atomization free energy at 298.15 K (kcal/mol): -1468.377962599