Molecule SMILES: C(c1c(nn[nH]1)O)O
Rotational constants A, B, C (GHz): 3.58408, 1.80385, 1.21994
Dipole moment mu (Debye): 4.2334
Isotropic polarizability alpha (Bohr^3): 56.51
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 908.309
Zero-point vibrational energy (Hartree): 0.096578
Internal energy at 0 K (Hartree): -431.906612
Internal energy at 298.15 K (Hartree): -431.899239
Enthalpy at 298.15 K (Hartree): -431.898295
Free energy at 298.15 K (Hartree): -431.938841
Heat capacity at 298.15 K (cal/mol K): 26.161
Atomization energy at 0 K (kcal/mol): -1245.0970827101
Atomization energy at 298.15 K (kcal/mol): -1252.0235270521
Atomization enthalpy at 298.15 K (kcal/mol): -1259.1350865491
Atomization free energy at 298.15 K (kcal/mol): -1157.4403505001