Molecule SMILES: c1c([nH]c(n1)CO)CO
Rotational constants A, B, C (GHz): 4.39488, 0.89771, 0.75864
Dipole moment mu (Debye): 4.0816
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2043
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1448.6089
Zero-point vibrational energy (Hartree): 0.136371
Internal energy at 0 K (Hartree): -455.166704
Internal energy at 298.15 K (Hartree): -455.157435
Enthalpy at 298.15 K (Hartree): -455.156491
Free energy at 298.15 K (Hartree): -455.202102
Heat capacity at 298.15 K (cal/mol K): 32.4
Atomization energy at 0 K (kcal/mol): -1652.72065402
Atomization energy at 298.15 K (kcal/mol): -1662.0128072921
Atomization enthalpy at 298.15 K (kcal/mol): -1671.4957233001
Atomization free energy at 298.15 K (kcal/mol): -1538.177043687