Molecule SMILES: OCC1=CC2OC2C1=O
Rotational constants A, B, C (GHz): 2.90629, 1.36928, 0.99781
Dipole moment mu (Debye): 2.6051
Isotropic polarizability alpha (Bohr^3): 67.29
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0684
HOMO-LUMO gap (Hartree): 0.1773
Electronic spatial extent r2 (Bohr^2): 1134.5901
Zero-point vibrational energy (Hartree): 0.111765
Internal energy at 0 K (Hartree): -457.751875
Internal energy at 298.15 K (Hartree): -457.743861
Enthalpy at 298.15 K (Hartree): -457.742917
Free energy at 298.15 K (Hartree): -457.784885
Heat capacity at 298.15 K (cal/mol K): 29.194
Atomization energy at 0 K (kcal/mol): -1553.6294528121
Atomization energy at 298.15 K (kcal/mol): -1561.9326519001
Atomization enthalpy at 298.15 K (kcal/mol): -1570.229575898
Atomization free energy at 298.15 K (kcal/mol): -1451.318502925