Molecule SMILES: Cc1c2c(on1)OCC2
Rotational constants A, B, C (GHz): 3.30125, 1.52122, 1.06207
Dipole moment mu (Debye): 4.5125
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1091.6911
Zero-point vibrational energy (Hartree): 0.125625
Internal energy at 0 K (Hartree): -437.879367
Internal energy at 298.15 K (Hartree): -437.871672
Enthalpy at 298.15 K (Hartree): -437.870728
Free energy at 298.15 K (Hartree): -437.912515
Heat capacity at 298.15 K (cal/mol K): 28.01
Atomization energy at 0 K (kcal/mol): -1621.360891745
Atomization energy at 298.15 K (kcal/mol): -1630.752818948
Atomization enthalpy at 298.15 K (kcal/mol): -1639.642738951
Atomization free energy at 298.15 K (kcal/mol): -1512.398973967