Molecule SMILES: O=C1C=CC2OC12
Rotational constants A, B, C (GHz): 5.19711, 3.06274, 2.15328
Dipole moment mu (Debye): 3.3525
Isotropic polarizability alpha (Bohr^3): 51.37
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.075
HOMO-LUMO gap (Hartree): 0.1729
Electronic spatial extent r2 (Bohr^2): 573.129
Zero-point vibrational energy (Hartree): 0.079159
Internal energy at 0 K (Hartree): -343.246371
Internal energy at 298.15 K (Hartree): -343.241154
Enthalpy at 298.15 K (Hartree): -343.24021
Free energy at 298.15 K (Hartree): -343.27528
Heat capacity at 298.15 K (cal/mol K): 19.642
Atomization energy at 0 K (kcal/mol): -1181.1357178491
Atomization energy at 298.15 K (kcal/mol): -1187.6392211251
Atomization enthalpy at 298.15 K (kcal/mol): -1193.565416121
Atomization free energy at 298.15 K (kcal/mol): -1108.132575807