Molecule SMILES: OCC1C=CC2OC12
Rotational constants A, B, C (GHz): 4.37552, 1.6276, 1.34404
Dipole moment mu (Debye): 0.7804
Isotropic polarizability alpha (Bohr^3): 64.68
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 910.5062
Zero-point vibrational energy (Hartree): 0.130953
Internal energy at 0 K (Hartree): -383.714844
Internal energy at 298.15 K (Hartree): -383.707685
Enthalpy at 298.15 K (Hartree): -383.706741
Free energy at 298.15 K (Hartree): -383.746325
Heat capacity at 298.15 K (cal/mol K): 27.016
Atomization energy at 0 K (kcal/mol): -1570.5734508301
Atomization energy at 298.15 K (kcal/mol): -1580.3017228571
Atomization enthalpy at 298.15 K (kcal/mol): -1589.192270369
Atomization free energy at 298.15 K (kcal/mol): -1463.315219987