Molecule SMILES: C1C2C=CC11CCOC21
Rotational constants A, B, C (GHz): 3.47861, 1.71922, 1.47453
Dipole moment mu (Debye): 1.425
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 938.911
Zero-point vibrational energy (Hartree): 0.162217
Internal energy at 0 K (Hartree): -385.84904
Internal energy at 298.15 K (Hartree): -385.842362
Enthalpy at 298.15 K (Hartree): -385.841418
Free energy at 298.15 K (Hartree): -385.879988
Heat capacity at 298.15 K (cal/mol K): 28.061
Atomization energy at 0 K (kcal/mol): -1887.2678304951
Atomization energy at 298.15 K (kcal/mol): -1899.9648476011
Atomization enthalpy at 298.15 K (kcal/mol): -1910.633755619
Atomization free energy at 298.15 K (kcal/mol): -1757.4330808501