Molecule SMILES: CC12COC3C(C=C1)C23
Rotational constants A, B, C (GHz): 2.55142, 2.01732, 1.63829
Dipole moment mu (Debye): 1.4294
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 920.4476
Zero-point vibrational energy (Hartree): 0.161196
Internal energy at 0 K (Hartree): -385.883626
Internal energy at 298.15 K (Hartree): -385.876611
Enthalpy at 298.15 K (Hartree): -385.875667
Free energy at 298.15 K (Hartree): -385.914453
Heat capacity at 298.15 K (cal/mol K): 29.45
Atomization energy at 0 K (kcal/mol): -1908.970856769
Atomization energy at 298.15 K (kcal/mol): -1921.4564033421
Atomization enthalpy at 298.15 K (kcal/mol): -1932.12531136
Atomization free energy at 298.15 K (kcal/mol): -1779.060178535