Molecule SMILES: c1nc(on1)CCO
Rotational constants A, B, C (GHz): 7.64773, 1.08241, 0.95945
Dipole moment mu (Debye): 2.4366
Isotropic polarizability alpha (Bohr^3): 58.65
HOMO energy (Hartree): -0.2789
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1129.3685
Zero-point vibrational energy (Hartree): 0.1076
Internal energy at 0 K (Hartree): -415.855848
Internal energy at 298.15 K (Hartree): -415.848338
Enthalpy at 298.15 K (Hartree): -415.847394
Free energy at 298.15 K (Hartree): -415.88923
Heat capacity at 298.15 K (cal/mol K): 25.586
Atomization energy at 0 K (kcal/mol): -1361.846387178
Atomization energy at 298.15 K (kcal/mol): -1369.57604304
Atomization enthalpy at 298.15 K (kcal/mol): -1377.280598542
Atomization free energy at 298.15 K (kcal/mol): -1268.5357988781