Molecule SMILES: c1c2c(c([nH]1)O)CCO2
Rotational constants A, B, C (GHz): 3.27036, 1.51537, 1.0527
Dipole moment mu (Debye): 2.1273
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.1736
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1076.4368
Zero-point vibrational energy (Hartree): 0.126238
Internal energy at 0 K (Hartree): -437.905934
Internal energy at 298.15 K (Hartree): -437.898094
Enthalpy at 298.15 K (Hartree): -437.89715
Free energy at 298.15 K (Hartree): -437.938134
Heat capacity at 298.15 K (cal/mol K): 29.692
Atomization energy at 0 K (kcal/mol): -1638.0319233481
Atomization energy at 298.15 K (kcal/mol): -1647.332861746
Atomization enthalpy at 298.15 K (kcal/mol): -1656.222781749
Atomization free energy at 298.15 K (kcal/mol): -1528.4751270381