Molecule SMILES: C1C=CC2OC1C=C2
Rotational constants A, B, C (GHz): 3.26467, 2.75916, 2.19255
Dipole moment mu (Debye): 1.5789
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 701.5855
Zero-point vibrational energy (Hartree): 0.133406
Internal energy at 0 K (Hartree): -346.60442
Internal energy at 298.15 K (Hartree): -346.598683
Enthalpy at 298.15 K (Hartree): -346.597738
Free energy at 298.15 K (Hartree): -346.633807
Heat capacity at 298.15 K (cal/mol K): 24.136
Atomization energy at 0 K (kcal/mol): -1637.957249777
Atomization energy at 298.15 K (kcal/mol): -1648.578467111
Atomization enthalpy at 298.15 K (kcal/mol): -1657.468387114
Atomization free energy at 298.15 K (kcal/mol): -1529.64103876