Molecule SMILES: c1c(nc(o1)O)CCO
Rotational constants A, B, C (GHz): 4.74686, 0.79422, 0.71248
Dipole moment mu (Debye): 2.5521
Isotropic polarizability alpha (Bohr^3): 67.06
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1517.0969
Zero-point vibrational energy (Hartree): 0.124283
Internal energy at 0 K (Hartree): -475.050968
Internal energy at 298.15 K (Hartree): -475.042327
Enthalpy at 298.15 K (Hartree): -475.041383
Free energy at 298.15 K (Hartree): -475.085119
Heat capacity at 298.15 K (cal/mol K): 31.118
Atomization energy at 0 K (kcal/mol): -1592.3662108911
Atomization energy at 298.15 K (kcal/mol): -1601.163887071
Atomization enthalpy at 298.15 K (kcal/mol): -1610.053807074
Atomization free energy at 298.15 K (kcal/mol): -1483.777660968