Molecule SMILES: Cc1c(c(ncn1)O)O
Rotational constants A, B, C (GHz): 2.47093, 1.84198, 1.06219
Dipole moment mu (Debye): 2.1486
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1060.0981
Zero-point vibrational energy (Hartree): 0.113615
Internal energy at 0 K (Hartree): -454.021053
Internal energy at 298.15 K (Hartree): -454.013067
Enthalpy at 298.15 K (Hartree): -454.012123
Free energy at 298.15 K (Hartree): -454.053649
Heat capacity at 298.15 K (cal/mol K): 29.839
Atomization energy at 0 K (kcal/mol): -1561.6659605751
Atomization energy at 298.15 K (kcal/mol): -1569.986102406
Atomization enthalpy at 298.15 K (kcal/mol): -1578.283026404
Atomization free energy at 298.15 K (kcal/mol): -1458.735031796