Molecule SMILES: O=C1C=CC2OC3C2C13
Rotational constants A, B, C (GHz): 3.0668, 1.86306, 1.41173
Dipole moment mu (Debye): 3.6237
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.063
HOMO-LUMO gap (Hartree): 0.1719
Electronic spatial extent r2 (Bohr^2): 896.1295
Zero-point vibrational energy (Hartree): 0.114435
Internal energy at 0 K (Hartree): -420.606988
Internal energy at 298.15 K (Hartree): -420.600685
Enthalpy at 298.15 K (Hartree): -420.599741
Free energy at 298.15 K (Hartree): -420.6376
Heat capacity at 298.15 K (cal/mol K): 25.615
Atomization energy at 0 K (kcal/mol): -1599.3874090921
Atomization energy at 298.15 K (kcal/mol): -1608.764903588
Atomization enthalpy at 298.15 K (kcal/mol): -1617.061827586
Atomization free energy at 298.15 K (kcal/mol): -1495.8277162951