Molecule SMILES: C1OC2OC1C=CC=C2
Rotational constants A, B, C (GHz): 2.65893, 2.03274, 1.52714
Dipole moment mu (Debye): 1.5295
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.1858
Electronic spatial extent r2 (Bohr^2): 901.7577
Zero-point vibrational energy (Hartree): 0.139348
Internal energy at 0 K (Hartree): -421.831229
Internal energy at 298.15 K (Hartree): -421.824619
Enthalpy at 298.15 K (Hartree): -421.823675
Free energy at 298.15 K (Hartree): -421.862072
Heat capacity at 298.15 K (cal/mol K): 26.822
Atomization energy at 0 K (kcal/mol): -1739.7580348471
Atomization energy at 298.15 K (kcal/mol): -1750.719989568
Atomization enthalpy at 298.15 K (kcal/mol): -1760.202905576
Atomization free energy at 298.15 K (kcal/mol): -1622.972334857