Molecule SMILES: Cn1nc(c(n1)O)O
Rotational constants A, B, C (GHz): 3.70845, 1.89548, 1.26552
Dipole moment mu (Debye): 1.8303
Isotropic polarizability alpha (Bohr^3): 57.9
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 894.3614
Zero-point vibrational energy (Hartree): 0.095968
Internal energy at 0 K (Hartree): -431.91801
Internal energy at 298.15 K (Hartree): -431.910449
Enthalpy at 298.15 K (Hartree): -431.909505
Free energy at 298.15 K (Hartree): -431.949929
Heat capacity at 298.15 K (cal/mol K): 26.919
Atomization energy at 0 K (kcal/mol): -1252.249430292
Atomization energy at 298.15 K (kcal/mol): -1259.057902942
Atomization enthalpy at 298.15 K (kcal/mol): -1266.169462439
Atomization free energy at 298.15 K (kcal/mol): -1164.398170292