Molecule SMILES: Cc1c(nc(o1)C)CO
Rotational constants A, B, C (GHz): 3.11699, 1.17419, 0.8844
Dipole moment mu (Debye): 1.7384
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1314.2827
Zero-point vibrational energy (Hartree): 0.146755
Internal energy at 0 K (Hartree): -439.133624
Internal energy at 298.15 K (Hartree): -439.124205
Enthalpy at 298.15 K (Hartree): -439.123261
Free energy at 298.15 K (Hartree): -439.168203
Heat capacity at 298.15 K (cal/mol K): 33.481
Atomization energy at 0 K (kcal/mol): -1780.566827644
Atomization energy at 298.15 K (kcal/mol): -1790.6540348191
Atomization enthalpy at 298.15 K (kcal/mol): -1800.729946832
Atomization free energy at 298.15 K (kcal/mol): -1659.131913473