Molecule SMILES: C1C2C3C2C2C4OC12C34
Rotational constants A, B, C (GHz): 3.51898, 2.15095, 1.87617
Dipole moment mu (Debye): 2.3177
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 785.0566
Zero-point vibrational energy (Hartree): 0.139289
Internal energy at 0 K (Hartree): -384.596376
Internal energy at 298.15 K (Hartree): -384.59102
Enthalpy at 298.15 K (Hartree): -384.590076
Free energy at 298.15 K (Hartree): -384.625639
Heat capacity at 298.15 K (cal/mol K): 24.482
Atomization energy at 0 K (kcal/mol): -1729.0615164331
Atomization energy at 298.15 K (kcal/mol): -1740.8109949491
Atomization enthalpy at 298.15 K (kcal/mol): -1750.293910957
Atomization free energy at 298.15 K (kcal/mol): -1611.5403758951