Molecule SMILES: O=C1C2OC3C2C=CC13
Rotational constants A, B, C (GHz): 2.58938, 2.31063, 1.68044
Dipole moment mu (Debye): 3.2079
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 820.9186
Zero-point vibrational energy (Hartree): 0.114906
Internal energy at 0 K (Hartree): -420.607905
Internal energy at 298.15 K (Hartree): -420.601966
Enthalpy at 298.15 K (Hartree): -420.601022
Free energy at 298.15 K (Hartree): -420.638014
Heat capacity at 298.15 K (cal/mol K): 24.825
Atomization energy at 0 K (kcal/mol): -1599.9628348451
Atomization energy at 298.15 K (kcal/mol): -1609.568742617
Atomization enthalpy at 298.15 K (kcal/mol): -1617.865666615
Atomization free energy at 298.15 K (kcal/mol): -1496.087505021