Molecule SMILES: c1c(cnc(n1)CO)O
Rotational constants A, B, C (GHz): 4.93823, 1.03069, 0.85724
Dipole moment mu (Debye): 4.4479
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 1263.4611
Zero-point vibrational energy (Hartree): 0.11361
Internal energy at 0 K (Hartree): -453.99209
Internal energy at 298.15 K (Hartree): -453.984205
Enthalpy at 298.15 K (Hartree): -453.983261
Free energy at 298.15 K (Hartree): -454.024996
Heat capacity at 298.15 K (cal/mol K): 29.162
Atomization energy at 0 K (kcal/mol): -1543.4914174081
Atomization energy at 298.15 K (kcal/mol): -1551.874937648
Atomization enthalpy at 298.15 K (kcal/mol): -1560.1718616461
Atomization free energy at 298.15 K (kcal/mol): -1440.755016419