Molecule SMILES: Cc1c(nc([nH]1)C)CO
Rotational constants A, B, C (GHz): 2.9933, 1.16512, 0.87852
Dipole moment mu (Debye): 3.8792
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2037
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1340.7254
Zero-point vibrational energy (Hartree): 0.159283
Internal energy at 0 K (Hartree): -419.260218
Internal energy at 298.15 K (Hartree): -419.250514
Enthalpy at 298.15 K (Hartree): -419.24957
Free energy at 298.15 K (Hartree): -419.295125
Heat capacity at 298.15 K (cal/mol K): 34.772
Atomization energy at 0 K (kcal/mol): -1847.734763495
Atomization energy at 298.15 K (kcal/mol): -1858.5316833491
Atomization enthalpy at 298.15 K (kcal/mol): -1869.200591367
Atomization free energy at 298.15 K (kcal/mol): -1719.768108143