Molecule SMILES: C1OC2CC=CC3OC123
Rotational constants A, B, C (GHz): 2.67899, 1.94201, 1.28659
Dipole moment mu (Debye): 1.6791
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 968.7933
Zero-point vibrational energy (Hartree): 0.137364
Internal energy at 0 K (Hartree): -421.791778
Internal energy at 298.15 K (Hartree): -421.78481
Enthalpy at 298.15 K (Hartree): -421.783866
Free energy at 298.15 K (Hartree): -421.823187
Heat capacity at 298.15 K (cal/mol K): 27.709
Atomization energy at 0 K (kcal/mol): -1715.0021772881
Atomization energy at 298.15 K (kcal/mol): -1725.7394837871
Atomization enthalpy at 298.15 K (kcal/mol): -1735.222399795
Atomization free energy at 298.15 K (kcal/mol): -1598.571647392