Molecule SMILES: Cc1c(nc([nH]1)C)O
Rotational constants A, B, C (GHz): 3.56527, 1.76299, 1.19728
Dipole moment mu (Debye): 2.8426
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.1833
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 992.6438
Zero-point vibrational energy (Hartree): 0.130486
Internal energy at 0 K (Hartree): -379.979692
Internal energy at 298.15 K (Hartree): -379.971214
Enthalpy at 298.15 K (Hartree): -379.970269
Free energy at 298.15 K (Hartree): -380.012918
Heat capacity at 298.15 K (cal/mol K): 30.166
Atomization energy at 0 K (kcal/mol): -1575.892844623
Atomization energy at 298.15 K (kcal/mol): -1584.79280477
Atomization enthalpy at 298.15 K (kcal/mol): -1593.682724773
Atomization free energy at 298.15 K (kcal/mol): -1469.369426819