Molecule SMILES: Cc1c(c([nH]n1)O)CO
Rotational constants A, B, C (GHz): 2.34454, 1.56182, 0.96692
Dipole moment mu (Debye): 1.7209
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): 0.0422
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1180.3029
Zero-point vibrational energy (Hartree): 0.13696
Internal energy at 0 K (Hartree): -455.169159
Internal energy at 298.15 K (Hartree): -455.16039
Enthalpy at 298.15 K (Hartree): -455.159445
Free energy at 298.15 K (Hartree): -455.202582
Heat capacity at 298.15 K (cal/mol K): 32.456
Atomization energy at 0 K (kcal/mol): -1654.261188615
Atomization energy at 298.15 K (kcal/mol): -1663.867096387
Atomization enthalpy at 298.15 K (kcal/mol): -1673.349384886
Atomization free energy at 298.15 K (kcal/mol): -1538.478248007