Molecule SMILES: OCC1=CC2OC1C=C2
Rotational constants A, B, C (GHz): 3.7062, 1.23041, 1.17258
Dipole moment mu (Debye): 2.3244
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1096.2683
Zero-point vibrational energy (Hartree): 0.136318
Internal energy at 0 K (Hartree): -421.785715
Internal energy at 298.15 K (Hartree): -421.778162
Enthalpy at 298.15 K (Hartree): -421.777218
Free energy at 298.15 K (Hartree): -421.817941
Heat capacity at 298.15 K (cal/mol K): 29.457
Atomization energy at 0 K (kcal/mol): -1711.197590221
Atomization energy at 298.15 K (kcal/mol): -1721.5678039551
Atomization enthalpy at 298.15 K (kcal/mol): -1731.050719963
Atomization free energy at 298.15 K (kcal/mol): -1595.2797351781