Molecule SMILES: OC1CC2=CCCOC12
Rotational constants A, B, C (GHz): 2.79987, 1.621, 1.25892
Dipole moment mu (Debye): 1.4296
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1043.142
Zero-point vibrational energy (Hartree): 0.160684
Internal energy at 0 K (Hartree): -423.007655
Internal energy at 298.15 K (Hartree): -422.99984
Enthalpy at 298.15 K (Hartree): -422.998896
Free energy at 298.15 K (Hartree): -423.039831
Heat capacity at 298.15 K (cal/mol K): 30.865
Atomization energy at 0 K (kcal/mol): -1850.1243177671
Atomization energy at 298.15 K (kcal/mol): -1862.1072296311
Atomization enthalpy at 298.15 K (kcal/mol): -1872.776137649
Atomization free energy at 298.15 K (kcal/mol): -1720.804125502