Molecule SMILES: CCn1c(nc(n1)O)O
Rotational constants A, B, C (GHz): 2.6276, 1.37213, 0.95746
Dipole moment mu (Debye): 2.9442
Isotropic polarizability alpha (Bohr^3): 67
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1200.994
Zero-point vibrational energy (Hartree): 0.12535
Internal energy at 0 K (Hartree): -471.24357
Internal energy at 298.15 K (Hartree): -471.235018
Enthalpy at 298.15 K (Hartree): -471.234074
Free energy at 298.15 K (Hartree): -471.277287
Heat capacity at 298.15 K (cal/mol K): 31.234
Atomization energy at 0 K (kcal/mol): -1552.35058947
Atomization energy at 298.15 K (kcal/mol): -1561.203486442
Atomization enthalpy at 298.15 K (kcal/mol): -1570.093406445
Atomization free energy at 298.15 K (kcal/mol): -1443.129510475