Molecule SMILES: C1CC23OCC2=CCC13
Rotational constants A, B, C (GHz): 2.57233, 1.99321, 1.34348
Dipole moment mu (Debye): 1.3311
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 988.8844
Zero-point vibrational energy (Hartree): 0.161051
Internal energy at 0 K (Hartree): -385.846595
Internal energy at 298.15 K (Hartree): -385.839451
Enthalpy at 298.15 K (Hartree): -385.838507
Free energy at 298.15 K (Hartree): -385.878026
Heat capacity at 298.15 K (cal/mol K): 29.031
Atomization energy at 0 K (kcal/mol): -1885.73357099
Atomization energy at 298.15 K (kcal/mol): -1898.138168902
Atomization enthalpy at 298.15 K (kcal/mol): -1908.80707692
Atomization free energy at 298.15 K (kcal/mol): -1756.201908192