Molecule SMILES: C1C2OC3C=CC2C13
Rotational constants A, B, C (GHz): 4.12298, 2.60134, 2.31954
Dipole moment mu (Debye): 1.397
Isotropic polarizability alpha (Bohr^3): 67.7
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 667.9221
Zero-point vibrational energy (Hartree): 0.134017
Internal energy at 0 K (Hartree): -346.579887
Internal energy at 298.15 K (Hartree): -346.574718
Enthalpy at 298.15 K (Hartree): -346.573774
Free energy at 298.15 K (Hartree): -346.608705
Heat capacity at 298.15 K (cal/mol K): 22.719
Atomization energy at 0 K (kcal/mol): -1622.56257148
Atomization energy at 298.15 K (kcal/mol): -1633.540213926
Atomization enthalpy at 298.15 K (kcal/mol): -1642.430761438
Atomization free energy at 298.15 K (kcal/mol): -1513.889307842