Molecule SMILES: Cc1c([nH]nc1O)CO
Rotational constants A, B, C (GHz): 3.12052, 1.20039, 0.88329
Dipole moment mu (Debye): 3.1011
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1266.9758
Zero-point vibrational energy (Hartree): 0.135955
Internal energy at 0 K (Hartree): -455.166826
Internal energy at 298.15 K (Hartree): -455.15745
Enthalpy at 298.15 K (Hartree): -455.156506
Free energy at 298.15 K (Hartree): -455.201449
Heat capacity at 298.15 K (cal/mol K): 33.44
Atomization energy at 0 K (kcal/mol): -1652.7972101181
Atomization energy at 298.15 K (kcal/mol): -1662.022219927
Atomization enthalpy at 298.15 K (kcal/mol): -1671.505135935
Atomization free energy at 298.15 K (kcal/mol): -1537.7672803101