Molecule SMILES: Cc1c(nc([nH]1)CO)C
Rotational constants A, B, C (GHz): 3.1492, 1.11317, 0.83984
Dipole moment mu (Debye): 2.9336
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.1966
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1384.2172
Zero-point vibrational energy (Hartree): 0.158836
Internal energy at 0 K (Hartree): -419.259061
Internal energy at 298.15 K (Hartree): -419.249147
Enthalpy at 298.15 K (Hartree): -419.248203
Free energy at 298.15 K (Hartree): -419.29448
Heat capacity at 298.15 K (cal/mol K): 34.949
Atomization energy at 0 K (kcal/mol): -1847.008735582
Atomization energy at 298.15 K (kcal/mol): -1857.6738785461
Atomization enthalpy at 298.15 K (kcal/mol): -1868.342786564
Atomization free energy at 298.15 K (kcal/mol): -1719.3633648381