Molecule SMILES: OCC12C3C1C1C3CC21
Rotational constants A, B, C (GHz): 3.72328, 1.4182, 1.31567
Dipole moment mu (Debye): 1.3744
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1027.8272
Zero-point vibrational energy (Hartree): 0.160322
Internal energy at 0 K (Hartree): -385.80774
Internal energy at 298.15 K (Hartree): -385.800398
Enthalpy at 298.15 K (Hartree): -385.799454
Free energy at 298.15 K (Hartree): -385.839565
Heat capacity at 298.15 K (cal/mol K): 29.573
Atomization energy at 0 K (kcal/mol): -1861.3517087951
Atomization energy at 298.15 K (kcal/mol): -1873.632059925
Atomization enthalpy at 298.15 K (kcal/mol): -1884.300967943
Atomization free energy at 298.15 K (kcal/mol): -1732.0672845431