Molecule SMILES: c1c(nc(o1)CCO)O
Rotational constants A, B, C (GHz): 5.43724, 0.77704, 0.71748
Dipole moment mu (Debye): 1.4954
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1519.3986
Zero-point vibrational energy (Hartree): 0.124119
Internal energy at 0 K (Hartree): -475.050379
Internal energy at 298.15 K (Hartree): -475.041614
Enthalpy at 298.15 K (Hartree): -475.04067
Free energy at 298.15 K (Hartree): -475.085114
Heat capacity at 298.15 K (cal/mol K): 31.201
Atomization energy at 0 K (kcal/mol): -1591.9966080901
Atomization energy at 298.15 K (kcal/mol): -1600.716473154
Atomization enthalpy at 298.15 K (kcal/mol): -1609.606393157
Atomization free energy at 298.15 K (kcal/mol): -1483.774523423