Molecule SMILES: C1C2C3C4OC4C2C13
Rotational constants A, B, C (GHz): 5.29153, 2.12639, 2.03699
Dipole moment mu (Debye): 1.8812
Isotropic polarizability alpha (Bohr^3): 66.51
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 709.7307
Zero-point vibrational energy (Hartree): 0.133276
Internal energy at 0 K (Hartree): -346.529128
Internal energy at 298.15 K (Hartree): -346.523921
Enthalpy at 298.15 K (Hartree): -346.522977
Free energy at 298.15 K (Hartree): -346.558071
Heat capacity at 298.15 K (cal/mol K): 22.532
Atomization energy at 0 K (kcal/mol): -1590.7108421491
Atomization energy at 298.15 K (kcal/mol): -1601.664639253
Atomization enthalpy at 298.15 K (kcal/mol): -1610.555186765
Atomization free energy at 298.15 K (kcal/mol): -1482.116017136