Molecule SMILES: C(#N)c1[nH]c(c(n1)O)O
Rotational constants A, B, C (GHz): 3.77573, 1.14449, 0.87827
Dipole moment mu (Debye): 5.035
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.1747
Electronic spatial extent r2 (Bohr^2): 1182.968
Zero-point vibrational energy (Hartree): 0.078264
Internal energy at 0 K (Hartree): -468.848678
Internal energy at 298.15 K (Hartree): -468.840716
Enthalpy at 298.15 K (Hartree): -468.839772
Free energy at 298.15 K (Hartree): -468.881125
Heat capacity at 298.15 K (cal/mol K): 28.899
Atomization energy at 0 K (kcal/mol): -1305.2375452701
Atomization energy at 298.15 K (kcal/mol): -1310.906461576
Atomization enthalpy at 298.15 K (kcal/mol): -1317.424397559
Atomization free energy at 298.15 K (kcal/mol): -1221.9614533891