Molecule SMILES: c1nc(c(o1)CCO)O
Rotational constants A, B, C (GHz): 3.27074, 0.98921, 0.79814
Dipole moment mu (Debye): 1.5185
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1375.9972
Zero-point vibrational energy (Hartree): 0.124263
Internal energy at 0 K (Hartree): -475.048309
Internal energy at 298.15 K (Hartree): -475.039562
Enthalpy at 298.15 K (Hartree): -475.038617
Free energy at 298.15 K (Hartree): -475.082721
Heat capacity at 298.15 K (cal/mol K): 31.066
Atomization energy at 0 K (kcal/mol): -1590.6976644601
Atomization energy at 298.15 K (kcal/mol): -1599.4288246861
Atomization enthalpy at 298.15 K (kcal/mol): -1608.31811718
Atomization free energy at 298.15 K (kcal/mol): -1482.2728943861