Molecule SMILES: c1c(ncc(n1)O)O
Rotational constants A, B, C (GHz): 5.99099, 1.59854, 1.26185
Dipole moment mu (Debye): 0.0
Isotropic polarizability alpha (Bohr^3): 60.41
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.176
Electronic spatial extent r2 (Bohr^2): 866.3994
Zero-point vibrational energy (Hartree): 0.086018
Internal energy at 0 K (Hartree): -414.722791
Internal energy at 298.15 K (Hartree): -414.716663
Enthalpy at 298.15 K (Hartree): -414.715719
Free energy at 298.15 K (Hartree): -414.752922
Heat capacity at 298.15 K (cal/mol K): 23.73
Atomization energy at 0 K (kcal/mol): -1278.694542079
Atomization energy at 298.15 K (kcal/mol): -1285.514309891
Atomization enthalpy at 298.15 K (kcal/mol): -1292.032873383
Atomization free energy at 298.15 K (kcal/mol): -1196.714883792