Molecule SMILES: c1cc([nH]c1)OC2CC2
Rotational constants A, B, C (GHz): 5.2596, 0.96854, 0.85758
Dipole moment mu (Debye): 1.2207
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.1801
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1347.7583
Zero-point vibrational energy (Hartree): 0.148574
Internal energy at 0 K (Hartree): -401.955638
Internal energy at 298.15 K (Hartree): -401.94752
Enthalpy at 298.15 K (Hartree): -401.946576
Free energy at 298.15 K (Hartree): -401.989089
Heat capacity at 298.15 K (cal/mol K): 31.062
Atomization energy at 0 K (kcal/mol): -1805.5548635331
Atomization energy at 298.15 K (kcal/mol): -1816.459087426
Atomization enthalpy at 298.15 K (kcal/mol): -1826.534999439
Atomization free energy at 298.15 K (kcal/mol): -1683.668142882