Molecule SMILES: c1c(c(n[nH]1)O)CCO
Rotational constants A, B, C (GHz): 3.29597, 0.99318, 0.80885
Dipole moment mu (Debye): 2.0063
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1373.039
Zero-point vibrational energy (Hartree): 0.137076
Internal energy at 0 K (Hartree): -455.161441
Internal energy at 298.15 K (Hartree): -455.152552
Enthalpy at 298.15 K (Hartree): -455.151608
Free energy at 298.15 K (Hartree): -455.195723
Heat capacity at 298.15 K (cal/mol K): 32.396
Atomization energy at 0 K (kcal/mol): -1649.4180741531
Atomization energy at 298.15 K (kcal/mol): -1658.948680845
Atomization enthalpy at 298.15 K (kcal/mol): -1668.431596853
Atomization free energy at 298.15 K (kcal/mol): -1534.174163776