Molecule SMILES: c1c(c2c([nH]1)OCC2)O
Rotational constants A, B, C (GHz): 3.18273, 1.53536, 1.05134
Dipole moment mu (Debye): 1.6032
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.1665
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1077.6984
Zero-point vibrational energy (Hartree): 0.126038
Internal energy at 0 K (Hartree): -437.90056
Internal energy at 298.15 K (Hartree): -437.892546
Enthalpy at 298.15 K (Hartree): -437.891602
Free energy at 298.15 K (Hartree): -437.933063
Heat capacity at 298.15 K (cal/mol K): 29.919
Atomization energy at 0 K (kcal/mol): -1634.659689982
Atomization energy at 298.15 K (kcal/mol): -1643.8514418141
Atomization enthalpy at 298.15 K (kcal/mol): -1652.741361817
Atomization free energy at 298.15 K (kcal/mol): -1525.293028899