Molecule SMILES: COc1c(ocn1)CO
Rotational constants A, B, C (GHz): 2.50569, 1.33123, 0.92228
Dipole moment mu (Debye): 1.7332
Isotropic polarizability alpha (Bohr^3): 69.08
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1240.3045
Zero-point vibrational energy (Hartree): 0.124086
Internal energy at 0 K (Hartree): -475.035093
Internal energy at 298.15 K (Hartree): -475.026251
Enthalpy at 298.15 K (Hartree): -475.025307
Free energy at 298.15 K (Hartree): -475.069703
Heat capacity at 298.15 K (cal/mol K): 30.671
Atomization energy at 0 K (kcal/mol): -1582.4045055161
Atomization energy at 298.15 K (kcal/mol): -1591.0760523871
Atomization enthalpy at 298.15 K (kcal/mol): -1599.9659723901
Atomization free energy at 298.15 K (kcal/mol): -1474.1039822241