Molecule SMILES: C1C2OC11CCC=CC21
Rotational constants A, B, C (GHz): 3.09965, 1.73217, 1.3965
Dipole moment mu (Debye): 2.1408
Isotropic polarizability alpha (Bohr^3): 80.12
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 970.4463
Zero-point vibrational energy (Hartree): 0.161486
Internal energy at 0 K (Hartree): -385.826624
Internal energy at 298.15 K (Hartree): -385.819819
Enthalpy at 298.15 K (Hartree): -385.818875
Free energy at 298.15 K (Hartree): -385.857424
Heat capacity at 298.15 K (cal/mol K): 28.758
Atomization energy at 0 K (kcal/mol): -1873.201588751
Atomization energy at 298.15 K (kcal/mol): -1885.818912214
Atomization enthalpy at 298.15 K (kcal/mol): -1896.487820232
Atomization free energy at 298.15 K (kcal/mol): -1743.273967774