Molecule SMILES: C(c1nc(on1)CO)O
Rotational constants A, B, C (GHz): 3.18846, 1.06681, 0.82914
Dipole moment mu (Debye): 1.0464
Isotropic polarizability alpha (Bohr^3): 63.24
HOMO energy (Hartree): -0.2864
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1321.6088
Zero-point vibrational energy (Hartree): 0.112076
Internal energy at 0 K (Hartree): -491.071155
Internal energy at 298.15 K (Hartree): -491.062409
Enthalpy at 298.15 K (Hartree): -491.061465
Free energy at 298.15 K (Hartree): -491.105778
Heat capacity at 298.15 K (cal/mol K): 30.132
Atomization energy at 0 K (kcal/mol): -1456.42956373
Atomization energy at 298.15 K (kcal/mol): -1464.272171212
Atomization enthalpy at 298.15 K (kcal/mol): -1472.56909521
Atomization free energy at 298.15 K (kcal/mol): -1354.514572022